Environmentally conscious synthesis of novel pyrano[2,3-d]pyrimidines via ternary deep eutectic solvents
Catalytic solvent; Deep eutectic solvents; Four-component reaction; Open-flask; Pyrano[2,3-d]pyrimidine; Sustainable synthesis
Pyrano[2,3-d]pyrimidine and its analogues have gained considerable courtesy because of their diverse biological functions and wide-ranging applications, from pharmaceutical agents to essential natural pigments. However, synthesising pyrano[2,3-d]pyrimidine with multiple reactants is challenging and requires advanced green chemistry solutions. This study investigates the generation of thirteen new pyrano[2,3-d]pyrimidine analogues through a single-step, open-flask, multicomponent reaction (MCR) strategy involving aldehydes, phenylhydrazine, ethyl acetoacetate, and barbituric acid via deep eutectic solvents (DES). These DESs serve as environmentally friendly alternatives to traditional solvents. A ternary deep eutectic solvent (TDES) was evaluated for its catalytic solvent activity among ten different formulations. TDES-7 (5 mL) demonstrated the best performance, achieving 95 % product formation within 30 min at room temperature. Its remarkable catalytic activity and ability to produce high yields across multiple reaction cycles make it a standout choice for this application. The collaboration between MCR and TDES underscores an important blend of two significant green aspects, demonstrating their potential to achieve a green and productive sustainable synthesis method with an noble E-factor of 0.1236. 2024 Elsevier B.V.
Kumar, S.Lokesh; Tabassum, Sumaiya; Govindaraju, Santhosh
Journal of Molecular Liquids;Volume;417;Issue;;Article No.;126651;
Restricted Access; Hardcopy may be available in the library
https://doi.org/10.1016/j.molliq.2024.126651 https://www.scopus.com/pages/publications/85211185034?origin=resultslist
Kumar S.L., Department of Chemistry, Christ University, Bengaluru, 560029, India; Tabassum S., Department of Chemistry, Surana College, Bengaluru, 560074, India; Govindaraju S., Department of Sciences and Humanities, Christ University, Bengaluru, 560074, India
Exploring various nanomaterials in enhancing the performance of chiral nematic liquid crystal for blue phase display
Blue phase display; Chiral nematic; Gold NPs; Nanomaterials; Nickel zinc ferrite
This study aims to develop composite liquid crystal (LC) materials for energy-efficient blue phase (BP) display applications with enhanced luminescent and dielectric properties. Chiral nematic liquid crystal (CNLC) was systematically doped with nanomaterials, including nickel zinc ferrite (NZFO), single-walled carbon nanotubes (SWCNT), gold nanoparticles (GNPs), and strontium titanate (SrTiO3). Optimal doping concentrations (0.05 wt% for NZFO and SWCNT; 0.1 wt% for GNPs) enhanced photoluminescence, while SrTiO3 served as a luminescence quencher. Dielectric studies revealed a substantial reduction in the Freedericksz transition threshold voltage, particularly with NZFO (0.05 wt%), which halved the voltage. Optical texture and structural analysis confirmed that the CNLC structure remain intact while maintaining the BP temperature window (12 C). The reduced splay elastic constant in all doped CNLC revealed that the optimum quantity of nanomaterials is occupied in the disclination site of BP, resulting in a reduction of volume and associated free energy around the disclinations to reduce threshold voltage. These findings highlight the potential of nanomaterial-doped CNLCs, especially magnetic NZFO NPs, in enabling high-performance, low-power BP-based LC displays for advanced applications. 2025 Elsevier B.V.
Jessy, P.J.; Deshmukh, R.R.; Patel, Rupali; Patel, Nainesh
Journal of Molecular Liquids;Volume;421;Issue;;Article No.;126859;
https://doi.org/10.1016/j.molliq.2025.126859 https://www.scopus.com/pages/publications/85214510807?origin=resultslist
Jessy P.J., Dwarkadas J. Sanghvi College of Engineering, Vile Parle (W), Mumbai, 400 098, India; Deshmukh R.R., Department of Physics, Institute of Chemical Technology, Mumbai, Matunga, 400 019, India; Patel R., Department of Physics and Electronics, Christ University, Bangalore, 560029, India; Patel N., Department of Physics and Electronics, Christ University, Bangalore, 560029, India
Computational investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C
ADMET; Anti-cancer; DFT; Molecular docking; NLO
This work consists of DFT studies and biological evaluation of the marine alkaloid Hemimycalin C. The DFT calculations include energy minimisation, reactivity analysis of the frontier molecular orbitals, electronic transition studies (UV spectra generation), molecular electrostatic potential colour map analysis (MEP), and natural bond orbitals (NBO) studies. Non-linear optical (NLO) properties estimation is also performed to obtain the first-order hyperpolarizability, mean polarizability and dipole moment of Hemimycalin C. The solvent methanol emerges as the most interesting among the polar solvents employed in this study, as it impacts the properties of Hemimycalin C to a significant extent. Multiwfn software is used for topological analyses, which include the calculation of Reduced Density Gradient (RDG), Localised Orbital Locator (LOL) maps), and Electron Localisation Function (ELF). The computed ADMET profile indicates that the molecule is a potent lead (drug candidate) as the medicinal chemistry parameters are mostly within the optimal range. The Ramachandran plots are also computed to show the stability and quality of the target proteins, by computation of the permitted psi and phi angles. The complexes of the ligand are docked using AutoDock Tools against blood cancer receptors to obtain good binding affinity values. 2025 Elsevier B.V.
Yuktha, Vijay U.; Parakkal, Sheryl Cherian; Datta, Riya
Journal of Molecular Liquids;Volume;423;Issue;;Article No.;126915;
https://doi.org/10.1016/j.molliq.2025.126915 https://www.scopus.com/pages/publications/85216018832?origin=resultslist
Yuktha V.U., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Parakkal S.C., Sarvodayam Kurian's House, Eastern Street, Narakal, Kerala, Kochi, 682505, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India
Glucose-Urea-Choline chloride: a versatile catalyst and solvent for the Kabachnik-Fields reaction
Kabachnik-fields reaction is a multi-component organic reaction that gives ?-aminophosphonates as products. The reaction between a carbonyl group, an amine, and amino phosphonates is noteworthy due to their antibacterial, antifungal, anti-HIV, anti-cancer, and analgesic characteristics. Low melting mixtures are also good alternatives for toxic catalysts and organic solvents. The use of organic solvent can be reduced in the Kabachnik-fields reaction by using low melting mixtures as a reaction media and catalyst. This method is cost-effective and safe. A practical synthesis of different derivatives of dialkylphosphonates was conducted. The solvent/catalyst is also easily recyclable. 2025 Elsevier B.V.
Anupama, B.; Alex, Andria Anna; Thomas, Jisha Mary; Cherian, Anila Rose; Theresa, Letcy V.
Journal of Molecular Liquids;Volume;434;Issue;;Article No.;128079;
https://doi.org/10.1016/j.molliq.2025.128079 https://www.scopus.com/pages/publications/105009864235?origin=resultslist
Anupama B., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Alex A.A., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Thomas J.M., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Cherian A.R., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Theresa L.V., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India
Theoretical investigation of a thiazole carboxamide derivative and its interactions with tribbles pseudokinase
ADMET; Density Functional Theory; Electron localization function; Localized orbital locator; Molecular docking; Ramachandran plot
In this work, we present the computational investigations of a thiazole carboxamide derivative encompassing density functional theory, topological analyses and in-silico biological studies. Beginning with geometry optimization, DFT studies included frontier molecular orbital and theoretical electronic spectra analyses, polarizability and hyperpolarizability studies and thermodynamic studies via frequency calculations. All calculations were modelled in five solvents using IEFPCM solvation model. Detailed insights into the electronic structure of the molecule were obtained by topological analyses. Biological assessment included generation of drug-likeness and pharmacokinetic descriptors using online tools and molecular docking. Docking of the molecule in Tribbles pseudokinase targets 5CEK and 5CEM revealed a binding energy of ?6.93 kcal/mol and ?6.46 kcal/mol respectively with a corresponding inhibition constant of 8.26 and 18.50 ?M. 2025 Elsevier B.V.
Journal of Molecular Liquids;Volume;435;Issue;;Article No.;128172;
https://doi.org/10.1016/j.molliq.2025.128172 https://www.scopus.com/pages/publications/105011146285?origin=resultslist
Abhijith R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India
Structural and antibacterial assessment of two distinct dihydroxy biphenyls encapsulated with ?-cyclodextrin supramolecular complex
Antibacterial activity; Gram-positive and gram-negative bacteria; Inclusion complex; Optical studies; Solid inclusion complex; ?-cyclodextrin
?-Cyclodextrin plays a vital role in biological application because it can enhance the stability and solubility of the guest molecules in the supramolecular inclusion complexes. Moreover, the ?-Cyclodextrin inclusion complex has control-releasing behavior and lower toxicity than bare guest molecules. To improve the solubility and stability properties of two structurally different fluorescent guest molecules, namely 2,2?-dihydroxy biphenyl and 3,3?-dihydroxy biphenyls, they involve the ?-Cyclodextrin inclusion complex process. Optical measurements clearly described the efficient binding through the changes in the absorbance and emission intensities of guest molecules in the presence of ?-Cyclodextrin. The Job's plot from absorbance measurements reveals the 1:1 stochiometric ratio of binding of guests and the ?-Cyclodextrin host. The FT-IR spectra of the solid complex show the characteristic stretching and bending vibrations from both the guests and the host molecule. The 1HNMR spectra of the inclusion complex promote downfield shifting of guest molecule protons upon binding with the ?-Cyclodextrin host. The solid complex prepared using the solution method exhibits superior antibacterial activity against both gram-positive and gram-negative bacteria compared to the kneading and physical mixing methods. 2024
Paramasivaganesh, Kumaraswamy; Govindasamy, Chandramohan; Shanmugasundaram, Esakkimuthu; Krishnan, Nithesh Kumar; Saravanan, Chokalingam; Thanusu, Jayaraman; Thambusamy, Stalin
Journal of Molecular Structure;Volume;1320;Issue;;Article No.;139701;
https://doi.org/10.1016/j.molstruc.2024.139701 https://www.scopus.com/pages/publications/85201781289?origin=resultslist
Paramasivaganesh K., Department of Industrial Chemistry, Alagappa University, Tamil Nadu, Karaikudi, 630003, India, Department of Chemistry, Arumugam Pillai Seethai Ammal College, Tamil Nadu, Tiruppattur, 630211, India; Govindasamy C., Department of Community Health Sciences, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh, 11433, Saudi Arabia; Shanmugasundaram E., Department of Industrial Chemistry, Alagappa University, Tamil Nadu, Karaikudi, 630003, India; Krishnan N.K., Department of Industrial Chemistry, Alagappa University, Tamil Nadu, Karaikudi, 630003, India; Saravanan C., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bangalore, 560029, India; Thanusu J., Department of Chemistry, Alpha College of Engineering, Tamil Nadu, Chennai, 600124, India; Thambusamy S., Department of Industrial Chemistry, Alagappa University, Tamil Nadu, Karaikudi, 630003, India
Green synthesis, characterization, and therapeutic potential of 2-(Thiophen-2-ylmethylene)malononitrile: Insights into molecular interactions with cyclooxygenase-2 (COX-2)
Cyclooxygenase-2; In vitro study; Molecular dynamics simulation; Spectroscopic characterization; Topological and Hirshfeld surface analysis
A novel bioactive molecule, 2-(thiophen-2-ylmethylene)malononitrile, was synthesized via a green chemistry approach using thiophene-2-carbaldehyde and malononitrile under sonication in ethanol. The compound was characterized by UV-visible, H NMR, C NMR, HR-MS spectroscopy, and single-crystal XRD techniques, confirming its structural integrity. Computational studies revealed its chemical reactivity, including molecular electrostatic potential (MEP), Mulliken charges, and frontier molecular orbitals (FMO). At the same time, time-dependent DFT (TD-DFT) highlighted key electronic transitions across diverse solvents. Advanced analyses, such as Hirshfeld surface mapping and electron localization functions, identified critical intermolecular interactions involving H?N, N?H, and C?H contacts. Molecular docking with Cyclooxygenase-2 (COX-2, PDB ID: 6 2j) revealed strong binding affinity, further supported by molecular dynamics simulations demonstrating complex stability through RMSD, Rg, SASA, and hydrogen bond evaluations. The compound's anti-inflammatory potential was validated in vivo using a carrageenan-induced paw oedema model in rats, showing comparable efficacy to standard drugs. This study highlights the sustainable synthesis and therapeutic promise of 2-(thiophen-2-ylmethylene)malononitrile for pharmaceutical applications. 2025 Elsevier B.V.
Tabassum, Sumaiya; Basha, A. Aathif; Govindaraju, Santhosh; Kubaib, Attar
Journal of Molecular Structure;Volume;1346;Issue;;Article No.;143186;
https://doi.org/10.1016/j.molstruc.2025.143186 https://www.scopus.com/pages/publications/105009891188?origin=resultslist
Tabassum S., Department of Chemistry, Surana College - Autonomous, South End Road, Karnataka, Bengaluru, 560004, India; Basha A.A., Department of Physics, Islamiah College (Autonomous), Tamilnadu, Vaniyambadi, 635752, India, Department of Physics, KNS Institute of Technology, Karnataka, Bangalore, 560 064, India; Govindaraju S., Department of Sciences and Humanities, Christ University, Mysore Road, Karnataka, Bengaluru, 560074, India; Kubaib A., Department of Chemistry, Islamiah College (Autonomous), Tamilnadu, Vaniyambadi, 635752, India
Exploration of aldazine Schiff bases as promising bioactive agents: A synergistic approach using DFT, ADME, antibacterial and cytotoxicity analysis
Aldazine; Antibacterial studies; Azine; Computational studies (DFT and MEP); Cytotoxicity studies
A straightforward method for synthesizing four new asymmetric Aldazine Schiff base derivatives using aromatic aldehydes and hydrazine precursors was successfully demonstrated under moderate conditions. These compound are designated as follows: 1-((E)-(((E)-2-ethoxy benzylidene) hydrazineylidene) methyl)naphthalene-2-ol (2-EHMN) (L1), 1-((4-ethoxy benzylidene) hydrazineylidene) methyl) naphthalene-2-ol (4-EHMN) (L2), 1-((2?hydroxy-4-methoxybenzylidene) hydrazineylidene) methyl) naphthalene-2-ol (HMHMN) (L3), and 1-((2?chloro-6-hydroxyybenzylidene) hydrazineylidene) methyl) naphthalene-2-ol (CHHMN) (L4). The compounds obtained were analyzed via FT-IR, 1H-/13CNMR spectroscopy, HRMS spectrometry techniques, and elemental analysis. Infrared (IR) spectroscopy, UVVis spectroscopy, and accurate melting point determination all contribute to the improved study of synthesised compounds. A comprehensive solubility analysis was conducted for all synthesized compounds, demonstrating their solubility in dichloromethane (DCM), tetrahydrofuran (THF), and dimethylformamide (DMF). Thermoanalytical studies of all the ligands were also examined and compared. Furthermore, a single-crystal X-ray diffraction (SCXRD) analysis of L1 was conducted using a single-crystal diffractometer, with unit cell calculations and data collection performed using MoK? radiation (? = 0.7107 . Density functional theory (DFT) computations were used to optimise the structures of molecules and assess reactivity, durability, and electronic characteristics of the developed ligands. Molecular docking of L1, L2 and L3 has been done in different proteins, which gives precise results to show the activity for cytotoxicity and antibacterial studies. In silico, the ADME process calculations showed that the synthesised compounds have favourable drug-like features. In vitro antibacterial (L2 and L3) and cytotoxicity (L1) tests were also performed to assess their efficacy as therapeutic agents. 2025 Elsevier B.V.
Tiwari, Ashish Kumar; SK, Vaishnu; Karthikeyan, Mano Chitra; Narayanan, Mohankumar; Garg, Mohit; Arockiam, Antony Joseph Velanganni; Manoharan, Natesan; Manoharan, Vishnu Varma; Anjali, R.; Menon, Revathi S; Nallasivam, Jothi L.; Biju, V.M.
Journal of Molecular Structure;Volume;1349;Issue;;Article No.;143754;
https://doi.org/10.1016/j.molstruc.2025.143754 https://www.scopus.com/pages/publications/105015062281?origin=resultslist
Tiwari A.K., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; SK V., Department of Chemical Engineering, Birla Institute of Technology and Science, Rajasthan, Pilani, 333031, India; Karthikeyan M.C., Molecular Oncology Laboratory, Department of Biochemistry, School of Life Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Narayanan M., Marine Pharmacology and Toxicology Laboratory, Department of Marine Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Garg M., Department of Chemical Engineering, Birla Institute of Technology and Science, Rajasthan, Pilani, 333031, India; Arockiam A.J.V., Molecular Oncology Laboratory, Department of Biochemistry, School of Life Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Manoharan N., Marine Pharmacology and Toxicology Laboratory, Department of Marine Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Manoharan V.V., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; Anjali R., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; Menon R.S., Department of Chemistry, Christ (Deemed to be University), Karnataka, Bengaluru, 560029, India; Nallasivam J.L., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; Biju V.M., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India
Bithiophene and 3,4-Ethylenedioxythiophene Copolymers with Biphenyl and Bis-[octyloxy]benzene acceptors for NLO Application
Copolymer; DFT Theory; Lifetime measurement; Non-linear optical properties; Solvatochromism
Two groups of thiophene-based donoracceptor (DA) type conjugated copolymers with low band gaps were designed and synthesized through direct arylation. Biphenyl and bis(octyloxy)benzene were incorporated as electron-deficient units to effectively lower the band gaps. The HOMOLUMO energy levels of the resulting copolymers were theoretically determined using DFT calculations at the HSE06 and B3LYP levels with a 631G(d,p) basis set. The copolymers were characterized by UVVis, FT-IR, fluorescence, and H NMR spectroscopy. Their thermal stability was assessed using thermogravimetric analysis, which confirmed that the bithiophene-based copolymers P(BT-BP) and P(BT-DOB) were highly thermally stable. Additionally, P(BT-DOB) and P(EDOT-DOB) exhibited solvatochromic behavior in varying toluene/acetonitrile solvent mixtures. Third-order nonlinear optical properties of P(BT-BP), P(EDOT-BP), P(BT-DOB), and P(EDOT-DOB) were studied using an open-aperture Z-scan method at 532 nm in DMSO. These copolymers showed reverse saturable absorption with low optical threshold values. 2025 Elsevier B.V.
Baby, Anju Maria; Sreekumar, Krishnapillai; Mohammed Sadik, N.K.; Theresa, Letcy V.
Journal of Molecular Structure;Volume;1350;Issue;;Article No.;143889;
https://doi.org/10.1016/j.molstruc.2025.143889 https://www.scopus.com/pages/publications/105015795644?origin=resultslist
Baby A.M., Department of chemistry, St.Thomas College, Pala, Kerala, Kochi, 686574, India; Sreekumar K., Department of Chemistry, Cochin University of Science and Technology, Kerala, Kochi, 682021, India; Mohammed Sadik N.K., Department of Chemistry, Cochin University of Science and Technology, Kerala, Kochi, 682021, India; Theresa L.V., Department of Chemistry, Christ University, Banglore, India
Photoluminescence, Judd-Ofelt and Thermoluminescence studies on bright red emitting CaY2O4:Eu3+ phosphor for display applications
CaY2O4: Eu3+ phosphor; Dosimetry; Judd-Ofelt; Synthesis; w-LEDs
The Eu3+-doped CaY2O4 phosphors were synthesised via high-temperature solid-state method. The XRD analysis suggests an Orthorhombic-like phase of the phosphor, with Eu3+ ions effectively substituting Y3+ sites, while the crystallite size analysis (Scherrer and W-H) reveals dopant-induced grain growth accompanied by strain relaxation. The photoluminescence spectra show an intense red-emission at 610 nm under a broad UV-to-blue excitation, with 466 nm emerging as the most efficient excitation wavelength, highlighting compatibility with blue LED sources. Concentration quenching behaviour suggests excitation-wavelength dependence, with optimum Eu3+ concentration at 1.5 mol% under deep UV-excitation (257 nm), and 2 mol% under near-UV/visible (393532 nm) excitations. Dexter analysis indicates the dipole-dipole interactions dominated quenching in the visible region, while the unusually low Q value under deep UV-excitation suggests the host-activator transfer. The Judd-Ofelt analysis indicates a non-centrosymmetric Eu3+ environment, and CIE coordinates (x = 0.643, y = 0.356) with ?94 % high colour purity demonstrates the saturated red emission. Thermoluminescence study exhibits multiple traps with near-linear UV dose response, supporting dosimetric potential. The combined broad excitation, high emission intensity, and colour purity make the CaY2O4: Eu3+ a promising red phosphor for display and LED applications. 2025 Elsevier B.V.
Manners, Ovica; Aman, Shireen; Saji, Janita; Singh, Bholey; Pani, Balaram; Yadav, Ram Sagar; Rao, M.C.; Dubey, Vikas
Journal of Molecular Structure;Volume;1352;Issue;;Article No.;144360;
https://doi.org/10.1016/j.molstruc.2025.144360 https://www.scopus.com/pages/publications/105018972103?origin=resultslist
Manners O., Department of Physics, North-Eastern Hill University, Meghalaya, Shillong, 793 022, India; Aman S., Department of Physics, North-Eastern Hill University, Meghalaya, Shillong, 793 022, India; Saji J., Department of Sciences and Humanities, School of Engineering and Technology, CHRIST University, Bengaluru, 560074, India; Singh B., Department of Chemistry, Swami Shraddhanand College, University of Delhi, Delhi, 110036, India; Pani B., Department of Chemistry, Bhaskaracharya College of Applied Sciences, University of Delhi, New Delhi, 110075, India; Yadav R.S., Institute of Science, Banaras Hindu University, Varanasi, 221 005, India; Rao M.C., Deparrment of Physics, Andhra Loyola College, Vijayawada, 520008, India; Dubey V., Department of Physics, North-Eastern Hill University, Meghalaya, Shillong, 793 022, India
Green synthesis of biocompatible L-Histidine-Modified NiFe2O4 Nanoparticles: A multifaceted approach toward cancer and bacterial therapy
Antibacterial activity; Anticancer activity; Biocompatibility; L-histidine functionalization; MDA-MB-231; NiFe2O4; Zebrafish embryo
Cancer and infections caused by microbes remain serious global health threats, with multidrug resistance and toxicity associated with treatment constraining the efficacy of traditional therapies. In the present research, biocompatible L-histidine-functionalized nickel ferrite nanoparticles (NiFe2O4-LH) were green synthesized using of Clitoria ternatea flower extract and systematically evaluated for their therapeutic effects. Characterization established their spinel cubic structure, reduced crystallite size (14.4 nm), and enhanced stability when compared to bare NiFe2O4 (21.6 nm). UVvisible spectra revealed a blue shift with expanded band gap from 3.16 eV (NiFe2O4) to 3.92 eV (NiFe2O4-LH). The PL spectra revealed that the NiFe2O4-LH exhibited green emission at 516, 526 nm suggesting increased oxygen vacancies facilitating ROS production. The NiFe2O4-LH NPs demonstrated excellent antibacterial activity when compared to pure NiFe2O4. SEM analysis confirmed extensive bacterial membrane breakdown when exposed to NiFe2O4-LH. Cytotoxicity to MDA-MB-231 breast cancer cells showed a significant dose-dependent response with an IC50 of 12.41 ?g/mL. Biocompatibility assessments with zebrafish embryos supported negligible development toxicity, wherein NiFe?O?-LH-treated groups preserved normal morphology until 72 hpf compared to the bare NiFe2O4. 2025 Elsevier B.V.
Thangavelu, Indumathi; Tadepalli, Srinivas; Kasibatla, Murthy S.
Journal of Molecular Structure;Volume;1352;Issue;;Article No.;144396;
https://doi.org/10.1016/j.molstruc.2025.144396 https://www.scopus.com/pages/publications/105019076957?origin=resultslist
Thangavelu I., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, 560029, India; Tadepalli S., Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11432, Saudi Arabia; Kasibatla M.S., Department of Chemistry, Applied Science Cluster, University of Petroleum and Energy Studies, Uttarakhand, Dehradun, 248007, India
Biofunctional NiTiO3D-carvone nanocomposite: Synthesis, characterization, antibacterial, antioxidant, and zebrafish biocompatibility evaluation
Antibacterial activity; Antioxidant assay; Biocompatibility; D-carvone; Nickel titanate; Zebrafish embryo
The growing threat of microbial resistance and oxidative stress-related disorders highly demands the development of multifunctional nanoparticles with enhanced bioactivity and biocompatibility. In response to this demand, D-carvone functionalized nickel titanate (NiTiO?-D-carvone) was synthesized. XRD confirmed the formation of a crystalline rhombohedral NiTiO3 phase, while HRTEM revealed reduced agglomeration and uniform distribution upon D-carvone modification. The average crystallite size of the composite was 27 nm. DLS analysis showed a decreased hydrodynamic diameter (D?? = 112.50 nm) for the functionalized nanocomposite compared to bare NiTiO3 (225.70 nm). XPS spectra confirmed the presence of Ni? and Ti?? oxidation states, along with C=O and CO groups from D-carvone. The NiTiO3D-carvone nanocomposite exhibited a surface area of 2.658 m/g and showed strong UV absorption at 326 nm. PL studies revealed that the nanocomposite exhibited green emission at 524 nm, attributed to oxygen vacancy-related defect states which is favorable for enhanced ROS generation. Antibacterial studies demonstrated enhanced inhibition zones against K. pneumoniae (16 mm), S. dysenteriae (17 mm), Escherichia coli (18 mm) P. aeruginosa (12 mm) and P. vulgaris (17 mm) compared to bare NiTiO?. CFU assays revealed a concentration-dependent reduction in viable colonies, with the highest activity at 10 mg/mL. The antioxidant efficiency reached 61.4 % DPPH inhibition at 20 g/mL, closely comparable to Vitamin C (64.7 %). Zebrafish embryo assays confirmed excellent biocompatibility of the NiTiO?D-carvone system, with normal morphology and survival up to 96 hpf. The experimental results suggest that surface modification with D-carvone significantly enhances the biological activity and safety of NiTiO3 nanoparticles. 2025
Journal of Molecular Structure;Volume;1354;Issue;;Article No.;144872;
https://doi.org/10.1016/j.molstruc.2025.144872 https://www.scopus.com/pages/publications/105023953169?origin=resultslist
Green synthesis of NiTiO? and tartaric acid-coated NiTiO? nanoparticles using Tagetes erecta: Characterization and biological applications
Antibacterial activity; DPPH; NiTiO3-T NPs; Tagetes erecta
This study investigated the environmentally friendly synthesis, structural characterization, and biomedical potential of nickel titanate (NiTiO?) nanoparticles (NPs) prepared using Tagetes erecta (marigold) flower extract, with particular emphasis on their tartaric acid-coated, functionalized derivative (NiTiO?-T NPs). Structural analyses via FTIR spectroscopy revealed functional groups characteristic of the tartaric acid coating on NiTiO?-T NPs, while XRD confirmed the crystalline hexagonal phase for both NiTiO? and NiTiO?-T NPs. FESEM images demonstrated that both types of NPs exhibited uniform, spherical morphologies. Biomedical evaluations highlighted the enhanced efficacy of NiTiO?-T NPs, which achieved 85.2 % DPPH radical scavenging at 100 ?g/mL, significantly outperforming uncoated NiTiO? NPs (72.4 %). Antimicrobial testing against various pathogens showed that NiTiO?-T NPs generated larger inhibition zones compared to their counterparts, effectively targeting Gram-positive bacteria (S. aureus, B. subtilis), Gram-negative bacteria (E. coli, P. aeruginosa), and fungi (C. albicans). Further analysis revealed notably lower minimum inhibitory concentrations (MICs: 1000 ?g/mL) and minimum bactericidal concentrations (MBCs: 1500 ?g/mL) for NiTiO?-T NPs, confirming their potent bactericidal action. These findings position tartaric acid-functionalized NiTiO?-T NPs as promising candidates for dual-functional therapeutic applications. 2025
Journal of Molecular Structure;Volume;1355;Issue;;Article No.;144941;
https://doi.org/10.1016/j.molstruc.2025.144941 https://www.scopus.com/pages/publications/105023696523?origin=resultslist
Anticancer potential of Ru(II) Schiff base complexes derived from picolinaldehyde and pyrazolyl amines: structural characterization and selective cytotoxicity toward SiHa cells
anticancer activity; Ru(II) complexes; Schiff base; SiHa, 3T3-L1 cell lines
Herein, we report the synthesis, complete structural characterization including spectroscopic and computational analyses, and in vitro anticancer efficacy assessment of three Ru(II) complexes against cervical carcinoma (SiHa) cell lines. Various spectroscopic techniques such as FTIR, 1H NMR, 13C NMR, 19F NMR and ESI-LCMS mass spectrometry were used to thoroughly characterize the synthesized ligands and the complexes. Density Functional Theory (DFT) calculations provided insights into their optimized geometry and electronic parameters, which were consistent with experimental observations. The cytotoxicity of three Ru(II) complexes was evaluated against SiHa and normal fibroblast (3T3-L1) cells using MTT assays at concentrations of 10100 g/mL for 2472 h, with 20 g/mL used for detailed temporal evaluation. All complexes showed strong, dose and time dependent cytotoxicity, reducing SiHa cell viability to 24 4%, 23 6%, and 33 5% respectively for complex 1, 2 and 3 after 72 h, while maintaining >90% viability in fibroblasts. The IC?? values for complex 1, 2 and 3 (8.7 2.5, 8.4 2.3, and 7.8 1.5 g/mL) confirmed high potency and selectivity. Acridine orange and ethidium bromide (AO/EB) staining indicated apoptosis as the main cell death pathway, supported by morphological changes such as membrane blebbing and rounding. The DNA binding studies reveal that all the complexes have strong affinity toward DNA and interacted through intercalation mode. These findings highlight the complexes as selective and promising anticancer agents. 2025 Elsevier B.V.
Bhunya, Debasis; Datta, Riya; Maity, Swapan; Maity, Tithi; Samanta, Bidhan Chandra
Journal of Molecular Structure;Volume;1356;Issue;;Article No.;145138;
https://doi.org/10.1016/j.molstruc.2025.145138 https://www.scopus.com/pages/publications/105026123617?origin=resultslist
Bhunya D., Department of Chemistry, Christ University, Hosur Road, Karnataka, Bengaluru, 560029, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Karnataka, Bengaluru, 560029, India; Maity S., School of Materials Science and Technology, Indian Institute of Technology (IIT), BHU, Varanasi, India; Maity T., Department of Chemistry, Prabhat Kumar College, Contai, West Bengal, Purba Medinipur, India; Samanta B.C., Department of Chemistry, Mugberia Gangadhar Mahavidyalaya, Bhupatinagar, West Bengal, Purba Medinipur, India
Green synthesis of biocompatible sodium alginate-coated bismuth oxide nanoparticles using Bougainvillea glabra flower extract with enhanced activity against pathogenic microorganisms and HT-29 colorectal cancer cells
Anticancer activity; Antimicrobial acitivity; Bismuth oxide; Bougainvillea glabra; Sodium alginate doped bismuth oxide
Colorectal cancer is a leading cause of cancer-related deaths, highlighting the urgent need for effective treatments. Similarly, rising antibiotic resistance emphasizes the demand for new antimicrobial drugs. In response, the present study uses Bougainvillea glabra (B. glabra) as a capping agent to synthesis sodium alginate-doped bismuth oxide (SABO) and environmentally friendly bismuth oxide (BO). SABO exhibited smaller particle size (25 nm) and higher crystallinity compared to BO (42 nm). SEM analysis revealed rock-stone-like morphology with average particle sizes of 42 nm for BO and 25 nm for SABO, indicating smaller and better-dispersed particles in SABO. UVVis DRS analysis showed a red shift in absorbance from 387 nm (BO) to 397 nm (SABO) and a band gap decrease from 2.7 eV to 2.3 eV, suggesting enhanced electronic conductivity and increased reactive oxygen species (ROS) generation. Gram-positive bacteria (S. aureus and S. pneumoniae), Gram-negative bacteria (E. coli and K. pneumoniae), and fungi (C. albicans) were all tested for antibacterial activity using BO and SABO. With minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values of 800 and 1000 g/mL, respectively, SABO showed more activity in the zone of inhibition than the other nanoparticles. Furthermore, the anticancer activity of BO and SABO against HT-29 colorectal cancer cells showed greater efficacy for SABO, with a lower IC50 concentration of 8.1 ?g/mL. These findings suggest that SABO could serve as a multifunctional antimicrobial and anticancer agent in the biomedical field. 2026 Elsevier B.V.
Pradeep, Lakshmi; Tadepalli, Srinivas; Thangavelu, Indumathi; Sarma, Rajat Swaminathan; Boopathi, Thalakulam Shanmugam; Gadallah, Abdelrahman G.
Journal of Molecular Structure;Volume;1360;Issue;;Article No.;145565;
https://doi.org/10.1016/j.molstruc.2026.145565 https://www.scopus.com/pages/publications/105029720094?origin=resultslist
Pradeep L., Department of Chemistry, Amrita School of Physical Sciences Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, 641112, India, Functional Materials Laboratory, Amrita School of Engineering Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, 641112, India; Tadepalli S., Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11432, Saudi Arabia; Thangavelu I., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, 560029, India; Sarma R.S., Department of Chemistry, Amrita School of Physical Sciences Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, 641112, India, Functional Materials Laboratory, Amrita School of Engineering Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, 641112, India; Boopathi T.S., Department of Chemistry, Amrita School of Physical Sciences Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, 641112, India, Functional Materials Laboratory, Amrita School of Engineering Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, 641112, India; Gadallah A.G., Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11432, Saudi Arabia
Development of biocompatible NiTi@?-TCP nanocomposite with improved antibacterial and anticancer activities for bone-related biomedical applications
Antibacterial activity; Bone cancer therapy; Cytocompatibility; MG-63 osteosarcoma cells; NiTi coated ?-TCP nanocomposite; Reactive oxygen species; ?-Tricalcium phosphate
In the present study, ?-TCP and NiTi@?-TCP nanocomposite were synthesized using a modified solgel method. DLS analysis revealed hydrodynamic particle sizes of ?290 nm for ?-TCP and ?231 nm for NiTi@?-TCP, suggesting improved dispersion after NiTi modification. Optical studies showed a red shift in UVVis absorption from 321 nm (?-TCP) to 396 nm (NiTi@?-TCP) with a reduced band gap from 3.8 eV to 3.1 eV, indicating enhanced electronic interactions. Morphological analysis using SEM and HRTEM revealed nanoscale particles (?1530 nm) with clear lattice fringes and polycrystalline diffraction patterns. The NiTi@?-TCP nanocomposite exhibited enhanced antibacterial activity against S. aureus, S. pneumoniae, K. pneumoniae, and Escherichia coli, producing inhibition zones of 17, 13, 14, and 12 mm, respectively, compared with approximately 10 mm for pure ?-TCP. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values for S. aureus were 0.3 mg mL? and 0.5 mg mL? for NiTi@?-TCP, respectively, which were lower than those of ?-TCP (MIC 0.5 mg mL?; MBC 0.7 mg mL?). Histidine scavenger experiments demonstrated that reactive oxygen species (ROS) play a dominant role in bacterial inhibition. Biocompatibility studies using L929 fibroblast cells showed high cell viability (>87% at 150 ?g mL?), confirming good cytocompatibility. In contrast, the nanocomposite exhibited enhanced anticancer activity against MG-63 osteosarcoma cells, with an IC?? value of 115 ?g mL?, compared with 138 ?g mL? for ?-TCP. These results demonstrate that NiTi@?-TCP nanocomposite possesses improved antibacterial and anticancer properties while maintaining good biocompatibility, making it a promising multifunctional biomaterial for biomedical and bone-related therapeutic applications. 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.
Bhran, Ahmed A.; Ben Hamida, Mohamed Bechir; Thangavelu, Indumathi; Tadepalli, Srinivas
Journal of Molecular Structure;Volume;1368;Issue;;Article No.;146297;
https://doi.org/10.1016/j.molstruc.2026.146297 https://www.scopus.com/pages/publications/105036165288?origin=resultslist
Bhran A.A., Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11432, Saudi Arabia; Ben Hamida M.B., Deanship of Scientific Research, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia; Thangavelu I., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, 560029, India; Tadepalli S., Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11432, Saudi Arabia
Facile synthesis of Bi2WO6-NiO nanocomposite for supercapacitor application
Cyclic voltammetry; Energy conversion and storage; High energy density; Supercapacitor
In order to prepare for future high-power storage-related applications, a tremendous amount of studies have been conducted on the manufacturing of high-performance supercapacitor electrodes. The hydrothermal technique was used to synthesize Bi2WO6NiO nanocomposite (NC), which was examined using FTIR, XRD, HR-TEM, EDX, FESEM, and XPS techniques. Furthermore, the Bi2WO6-NiO NC performs with an elevated specific capacity of 398.2C/g at 10 mV/s. The charge transfer resistance (Rct) and solution resistance (Rs) of Bi2WO6-NiO NC were determined as 0.81 and 0.23 ? using electrochemical impedance spectra (EIS). Bi2WO6-NiO NC extended the chargedischarge time and rate capacities, as shown by the galvanostatic chargedischarge (GCD) analysis. Even after 2000 cycles, Bi2WO6-NiO NC cyclic stability was superior with a capacitive retention of 89.3 %. A power density of 6750 W/kg resulted from the constructed asymmetric supercapacitor (ASC) device based on Bi2WO6-NiO/AC, exhibiting an energy density of 32.5 Wh/kg. Additionally, the ASC maintains high cyclic stability with 90.8 % of initial capacity, even after 2000 chargedischarge cycles in a row. 2024 Elsevier B.V.
Chelladurai, Ashwin; Veerasingam, Muthulakshmi; Kesavan, Thirunavukkarasu; Alotaibi, Nouf H.; Sangaraju, Sambasivam; Muthusamy, Krishna Kumar; Sonaimuthu, Mohandoss; Sakkarapani, Sudhahar
Materials Science and Engineering: B;Volume;313;Issue;;Article No.;117939;
https://doi.org/10.1016/j.mseb.2024.117939 https://www.scopus.com/pages/publications/85212339247?origin=resultslist
Chelladurai A., Department of Physics, Alagappa University, Tamilnadu, Karaikudi, 630 003, India; Veerasingam M., Department of Chemistry, Mount Zion College of Engineering and Technology, Thirumayam, Pudukkottai, 622 507, India; Kesavan T., Department of Physics, Bharath Institute of Higher Education and Research, Chennai, 600073, India; Alotaibi N.H., Department of Chemistry, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Sangaraju S., National Water and Energy Center, United Arab Emirates University, Al Ain, 15551, United Arab Emirates; Muthusamy K.K., Department of Physics and Electronics, CHRIST University, Bengaluru, 560 029, India; Sonaimuthu M., School of Chemical Engineering, Yeungnam University, Gyeongsan, 38541, South Korea; Sakkarapani S., Department of Physics, Alagappa University, Tamilnadu, Karaikudi, 630 003, India
Investigation of 1,1?-Binaphthalene-2,2?-diamine as an organic electrode for High-Performance aqueous rechargeable Lithium-Ion batteries
1; 1?-binaphthalene-2; 2?-diamine(BINAM); cyclic voltammetry (CV); Galvanostatic charge- discharge potential limit (GCPL); Lithium-ion batteries; Organic electrode material; Potentiostat electrochemical impedance spectroscopy (PEIS)
Aqueous rechargeable lithium-ion batteries (ARLIBs) are the most remarkable energy storage devices currently available for various applications with a growing demand for high-performance batteries. The role of electrochemical analysis for lithium-ion batteries, especially electrode reactions, is widely observed in many fields of electrochemical techniques, such as cyclic voltammetry (CV), which is one of the methods that is possible to know the electrochemical factors affecting the reaction voltage and reversibility. This study contributes to the ongoing development of ARLIBs by investigating 1,1?-binaphthalene-2,2?-diamine (BINAM) as a potential organic electrode material. The comprehensive structural and electrochemical characterization is emphasized by the principle of CV and its applications to better understand the electrochemical reactions and the battery performance results, highlighting the viability of BINAM for future ARLIB applications. The cell BINAM | Sat.Li2SO4 | LiMn2O4 delivered its specific 325/155 mAhg?1 capacity and columbic efficiency of ? 9285 %. These findings underscore the importance of considering organic electrode materials and their unique advantages in enhancing the efficiency, sustainability, and cost-effectiveness of lithium-ion battery technology. 2025 Elsevier B.V.
C V, Manjunatha; Shetty, Vijeth R.; Venkataramanappa, Y.
Materials Science and Engineering: B;Volume;318;Issue;;Article No.;118265;
All Open Access; Hybrid Gold Open Access
https://doi.org/10.1016/j.mseb.2025.118265 https://www.scopus.com/pages/publications/105002334462?origin=resultslist
C V M., PG-Department of Chemistry and Research Centre, NMKRV College for Women, Jayanagar, Karnataka, Bangalore, 560011, India; Shetty V.R., Department of Chemistry, Christ University, Hosur Road, Karnataka, Bangalore, 560029, India; Venkataramanappa Y., PG-Department of Chemistry and Research Centre, NMKRV College for Women, Jayanagar, Karnataka, Bangalore, 560011, India
Synthesis and third-order nonlinear optical properties of PEGylated platinum nanoparticles
Nonlinear absorption; Nonlinear refraction; Platinum nanoparticles; Reverse saturable absorption; Z-scan
PEGylated platinum nanoparticles, which are capped with polyethylene glycol-400, are synthesized through the chemical reduction technique. The sample was comprehensively characterised through UVvisible spectroscopy, X-ray diffraction (XRD) and transmission electron microscopy (TEM). XRD pattern for the sample revealed a face-centered cubic crystalline phase of platinum, with a lattice constant of 3.939 The average particle size, obtained from high-resolution electron microscopy analysis, is 3.73 nm. The third order NLO features were explored through the Z-scan technique, employing a continuous wave regime. The observed phenomena of nonlinear absorption (NLA) and nonlinear refraction (NLR) are attributed to reverse saturable absorption and thermal lens models. NLR index was measured to be in the range of 5.72 10?10 cm2/W, while NLA coefficient was found to be in the range of 1.86 10?5 cm/W, highlighting the potential of PEGylated Pt NPs for NLO applications. 2025 Elsevier B.V.
Felicia Aswathy, W.; Nayana, D.A.; Philip, Bessy Mary; George, Merin; Alex, Javeesh; Lekshmi, S.; Anila, E.I.; Sajan, D.
Materials Science and Engineering: B;Volume;318;Issue;;Article No.;118331;
https://doi.org/10.1016/j.mseb.2025.118331 https://www.scopus.com/pages/publications/105002739639?origin=resultslist
Felicia Aswathy W., Department of Physics and Electronics, Christ University, Karnataka, Bengaluru, 560029, India; Nayana D.A., Department of Physics, TKM College of Arts and Sciences, Kerala, Kollam, India; Philip B.M., Department of Chemistry, Bishop Moore College, Mavelikara, Kerala, Alappuzha, 690110, India; George M., Centre for Sustainable Energy and Environmental Technologies (CE2T), Department of Physics, Bishop Moore College, Mavelikara, Kerala, Alappuzha, 690110, India; Alex J., Centre for Sustainable Energy and Environmental Technologies (CE2T), Department of Physics, Bishop Moore College, Mavelikara, Kerala, Alappuzha, 690110, India; Lekshmi S., Department of Physics, Sanatana Dharama College, Alappuzha, 688003, India; Anila E.I., Department of Physics and Electronics, Christ University, Karnataka, Bengaluru, 560029, India; Sajan D., Centre for Sustainable Energy and Environmental Technologies (CE2T), Department of Physics, Bishop Moore College, Mavelikara, Kerala, Alappuzha, 690110, India
Layered natural oxide based soft actuators for controlling artificial motion by chemical stimulus
2D materials; 3D printing; Artificial motion; Chemical stimuli; Soft-actuators
The chemical stimuli-based soft-actuators with complex actuation properties are of significant interest in the field of biomechanical and biomedical applications such as prosthetics. Soft actuators can manipulate and precisely control the fluid motion at the microscale and may play an important role in fluid transportation in many biological systems. Here, we have presented a two-dimensional (2D) material-based 3D printed system for the fabrication of porous soft actuators that display different actuations under the organic fluid stimulus. The few atomic layered thin chromite sheets (natural ores) show significant changes in their physical properties due to the strong interaction with organic molecules. The composite film is capable of showing controllable and sophisticated motions such as twisting, bending, rolling, and flipping in response to chemical stimuli. The introduction of porosity in the composite film dramatically increases the dynamic performances, detection range, and sensitivity. As a result, a high actuation (twisting angle) of ?540 5 and response time of ?0.9 s was achieved, which significantly enhanced the device performance. Finally, to offer further flexibility and controlled structural alterations, we designed a snail, leaf, and worm-like soft actuators that expand the practical applications. 2025 Elsevier Ltd
Salian, Raksha D.; Mathias, Royston; Kumar, Malavika S.; Tiwary, Chandra Sekhar; Das, Avijit Kumar; Kumbhakar, Partha
Materials Today Chemistry;Volume;45;Issue;;Article No.;102672;
https://doi.org/10.1016/j.mtchem.2025.102672 https://www.scopus.com/pages/publications/105001831998?origin=resultslist
Salian R.D., Department of Physics and Electronics, Christ University, Bangalore, 560029, India; Mathias R., Department of Physics and Electronics, Christ University, Bangalore, 560029, India; Kumar M.S., Department of Chemistry, Christ University, Bangalore, 560029, India; Tiwary C.S., Department of Metallurgical and Materials Engineering, Indian Institute of Technology, West Bengal, Kharagpur, 721302, India; Das A.K., Department of Chemistry, Christ University, Bangalore, 560029, India; Kumbhakar P., Department of Physics and Electronics, Christ University, Bangalore, 560029, India