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Unveiling the therapeutic potential of azopyridine derivatives for trypsin inhibition: a DFT and In-Vitro approach
Heterocyclic azo derivatives have emerged as promising scaffolds for drug development. This study focused on the synthesis, computational analysis, and biological evaluation of a series of azopyridine derivatives (1a, 1d, 1 g, 1 h, 1 m, 1p, and 1s) as potential trypsin inhibitors. Density Functional Theory calculations indicated that derivative 1 h exhibited the lowest HOMO-LUMO energy gap 3.167 eV and was characterised as a soft molecule, suggesting strong binding capabilities. Molecular docking studies confirmed that 1 h binds favourably to the active site of trypsin with a glide score of ?6.581 kcal/mol and binding energy of ?29.95 kcal/mol. Along with docking studies, the stability of the trypsin-1 h complex was further analyzed using molecular dynamic simulations at 200 ns. The results showed that the ligand molecule 1 h bound strongly at the active site of trypsin. In-vitro enzyme assays determined the IC50 value of the molecule as 100 M, demonstrating enhanced potency. These results indicate that AzPy derivatives, particularly 1 h, hold considerable promise as therapeutic agents for inflammatory disorders and cancer, paving the way for further exploration in drug development and targeted therapies. Further research is warranted to explore 1hs efficacy, safety, and structure-activity relationships. Highlights: DFT studies were used to classify molecules based on their softness and hardness. Molecular docking, simulation, and in-vitro studies have identified potential anti-trypsin activity of candidate molecules. Experimental and computational calculations were in close agreement. 2024 Informa UK Limited, trading as Taylor & Francis Group. -
Spectroscopic and TDDFT investigation of highly selective fluoride sensors by substituted acyl hydrazones
In this work, we report the synthesis of two receptors for fluoride ions based on acyl hydrazone, such as N?-[(1Z)-1-(4-fluorophenyl)ethylidene]benzohydrazide (R1) and N?-[(1Z)-1-(2-hydroxyphenyl)ethylidene]benzohydrazide (R2). The receptors R1 and R2 were synthesized from the corresponding ketones and benzoic acid hydrazide and characterized spectroscopically by UVvisible, IR and 1HNMR techniques. The response of R1 and R2 towards different anions was studied colourimetrically in acetonitrile. The receptors exhibited a specific response towards fluoride ions. Further studies of 1:1 composition of receptors, R1/R2:fluoride ions by different spectroscopic techniques such as UVVisible, IR and 1HNMR spectroscopy indicated the participation of -NH proton of the receptors in the sensing action through the hydrogen bonding. To understand the mechanism, Time-Dependent Density Functional Theory (TD-DFT) studies were done using the CAM-B3LYP/6311G++ (3df,2p) with Grimme's D3BJ empirical dispersion basis set. The studies supported the role of hydrogen bonding interaction of -NH and-OH protons of the receptors with the fluoride ions. 2020 Elsevier B.V. -
Experimental and Theoretical Investigation of 3-[(2-chlorophenyl)diazenyl]pyridine-2,6-diamine as Optical Limiter
Azobenzenes undergo reversible trans-cis photoisomerization and have been extensively studied as photoresponsive material. In contrast, azopyridines have garnered relatively less attention despite their similar photochemistry. When compared to azobenzene, azopyridines offer more opportunities for material design through hydrogen bonding and coordination chemistry. Here, we report the isomerization for 3-[(2-chlorophenyl)diazenyl]pyridine-2,6-diamine (1od) through an integrative experimental and computational study. Notably, the energy barrier of 1od was significantly lower than that of previously reported azobenzenes. Moreover, we investigated and elucidated the photoisomerization pathway. 1od exhibited high nonlinear absorption, with a nonlinear absorption coefficient (?eff) of 1.31 (Formula presented.) 10?9 m W?1, as determined by Z-scan measurements. The results indicate that 1od has potential applications in optical limiters, which are used to fabricate protective eyewear and safeguard optical sensors from damage. 2023 Wiley-VCH GmbH. -
Fluorescent Photosensitizers: A Promising Tool for Biomedicine
The growing demand for the detection for biomedical imaging has taken the interest of researchers as there is a significant increase in cancer and malignant diseases across the globe. Photosensitizers assisted with fluorescent properties can be a pioneer in this field. Photosensitizers generally damage the living cell, however, selected fluorescent photosensitizers can offer a minimal threat to the living cells. Medically relevant processes such as live cell imaging and photodynamic therapy can be monitored using this technique. Some of the commonly used fluorescent photosensitizers include porphyrins, chlorins, and bacteriochlorins. This chapter addresses the significance, limitations, and future perspectives of fluorescent photosensitizers in biological applications. Scientists can develop efficient fluorescent photosensitizers for easy detection and cure of different infectious diseases. The chapter also puts forward a deeper understanding of the principle underlying tunable fluorescent properties, and the recent efforts for developing efficient fluorescent photosensitizers. 2022 Nova Science Publishers, Inc. -
Anti-bacterial and biocompatibility properties of green synthesized silver nanoparticles using Parkia biglandulosa (Fabales:Fabaceae) leaf extract
The biosynthesis of silver nanoparticles is considered to be a feasible, green, and eco-friendly method. Silver nanoparticles (AgNPs) were synthesized using badminton ball tree (Parkia biglandulosa) leaf extract and their significant physiochemical properties were characterized. The aqueous extract of the leaf of P. biglandulosa act as a reducing as well as capping agent for the reduction of Ag+ ?ions. FTIR analysis was conducted to find out the compounds that were liable for the bio-reduction of silver ions and to study the functional groups present in P. bigalandulosa leaf extract. The biologically reduced silver nanoparticles showed a surface plasmon resonance at 439 ?nm as studied from the UVvisible absorption spectrum. TEM studies confirmed the shape of the nanoparticles to be spherical with an average diameter of 15 ?nm. The anti-bacterial properties of the prepared nanoparticles were tested against Bacillus cereus by well plate method. Biosynthesized silver nanoparticles (PbAgNPs) at 0.02 ?M concentration showed the most antibacterial activity with a zone of inhibition of 7 ?mm. The high biocompatibility of the PbAgNPs by using human skin fibroblast cell line was evaluated by Alamar Blue reduction assay. The PbAgNPs had shown the highest cell viability when compared to native nanoparticles, meanwhile, a significant increase in cell viability was noted for the nanoparticles. The biosynthetic approach for synthesis was found to be a facile, rapid, single-step, safe, and effective alternative to the conventional physical/chemical methods. 2021 The Authors -
Antecedents of online impulsive buying behaviour: A meta-analysis
The advancement of technology has created curiosity among researchers and marketers in identify the possible antecedents to online impulsive buying. The concept of impulse buying is often defined as ?unplanned? purchase behaviour. Researchers have identified few factors based on a systematic review of literature. The factors have then been combined using Meta-Analysis to arrive at variables that act as antecedents to Impulse Buying behaviour. The variables identified include promotion, web atmospherics, online behaviour, shopping context, buyers emotions and buyers personality which all contribute significantly proving to be an important antecedent of impulsive online buying. The above identification of antecedents will help the marketing practitioners to understand and improve the characteristics of each antecedent. Further investigation can be done by further research scholars on finding if any variable could be added in enhancing the sales by creating a better impulse on the online platform. IJSTR 2019. -
Role of E-Shopping Orientation and Trust in predicting Impulsive Buying Behaviour. A Study Based on members of Generation Y in India; [El papel de la orientaci y la confianza en las compras electricas en la predicci del comportamiento de compra impulsiva. Un estudio basado en miembros de la Generaci Y en la India]
Impulse Buying and the drivers of similar consumer behaviours have captured the interest of researchers for quite some time now. The construct was first explored in the context of offline or brick and mortar stores. However, with the growing popularity of online retail stores has led to the concept being included in studies on customer behaviour, specifically in the online context. In the current study, the researchers attempt to contribute to literature on customer behaviour in the online environment by exploring the relationship between E-Shopping Orientation, Trust and Impulsive Buying Behaviour. The focus of the currents study is the members of Generation Y. The scope was limited to this specific section, given that each generation differs from the other in terms of their behaviour, needs and drivers. While the direct impact of E-shopping Orientation on Impulsive Buying Behaviour was found to be not statistically significant, the indirect effect was found to be significant. This suggests that Trust fully mediates the relationship between E-Shopping Orientation and Impulsive Buying Behaviour. In addition to contributing to literature in the area of customer behaviour, the findings also add to our understanding of a major section of the Indian customer base. (2024), (Universidad Pablo de Olavide). All Rights Reserved. -
E-shopping orientation, trust and impulse buying in the online context a study based on female members of Generation Z in India
A large number of studies have attempted to understand consumer behaviour in the online context. One construct that has been of particular interest to marketers, retailers and researchers, is impulse buying behaviour. The number of studies attempting to understand the drivers of impulsive purchases has been on a rise. The current pandemic also saw a rise in impulsive purchases and the interest in the construct was renewed. The current study is based on the S-O-R model and evaluates the relationship between e-shopping orientation, trust and impulse buying behaviour. The findings are based on data collected from female members of Generation Z and suggest that frequent visits to e-retail stores and increased patronage can increase the level of trust in the retail partner and influence the number of impulsive purchases. The findings are particularly significant for retailers looking to drive sales through impulsive purchases. In addition, the findings provide empirical support for the application of the S-O-R model to online retail context. Copyright 2024 Inderscience Enterprises Ltd. -
Electrochemical sensors using conducting polymer/noble metal nanoparticle nanocomposites for the detection of various analytes: a review
Abstract: Conducting polymer/noble metal nanoparticle (CP/NMNP) composites have made a history of sorts since its inception in the field of electrochemical research, which resulted to be an impetus for scientists to indulge and explore the opportunities it can unleash. This review throws light on the synergic effects and the enhancement in the electrocatalytic activity on dispersing noble metal particles on conducting polymers. This review aids the readers to analyse the electrochemical sensing efficiency of CP/NMNP composites, and provides a platform for the researchers to engineer and develop CP/NMNP composite materials for electrochemical sensing. This work also draws the attention of the readers to the application of NMNP (Ag, Au, Pt, Pd, Ir, and Ru) dispersed on CPs [polyaniline (PANI), polypyrrole (PPy) and poly(3,4-ethylenedioxythiophene) (PEDOT)] and their composites with other materials like carbon nanotubes (CNTs), graphene, zeolites, and peptide nanotubes (PNTs) for sensing of various analytes. Graphic abstract: This review draws the attention of the readers to the application of NMNP (Ag, Au, Pt, Pd, Ir and Ru) dispersed on CPs (polyaniline (PANI), polypyrrole (PPy) and poly(3,4-ethylenedioxythiophene) (PEDOT)) and their composites with other materials like carbon nanotubes (CNTs), graphene, zeolites, and peptide nanotubes (PNTs) for sensing of various analytes.[Figure not available: see fulltext.]. 2021, Islamic Azad University. -
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Factors Influencing Consumer Purchase Decision in Mid-Size Car Segment.
Volume 2, Issue 4, August, ISSN: 2277-6621 -
Can leaders transform humiliation into a creative force? /
Journal Of Leadership Studies, Vol.9, Issue 3, ISSN No: 1935-262X. -
Can Leaders Transform Humiliation Into a Creative Force?
The intractable group conflicts, mass killings, and genocides around the world attest to the role of humiliation as a negative force causing violence and destruction. Based on the analysis of the speeches of Dr. B.R. Ambedkar, the most important leader of Dalits (ex-untouchables) in India, it is suggested that leaders possess the capacity for creative use of humiliation. The creative use of humiliation is made possible by the innovation in constructing social identities involved in humiliation. Creative leadership can be an important catalyst that can transform humiliation into a positive force for social change. 2015 University of Phoenix. -
Zinc gallate nanoparticles: A multifunctional material for optoelectronic and optical limiting applications
Wide-bandgap spinel oxides have attracted increasing attention due to their structural stability and multifunctional properties, yet the nonlinear optical and optical limiting behaviour of zinc gallate (ZnGa?O?) remains largely unexplored. To address this gap, ZnGa?O? nanoparticles were synthesised using a hydrothermal method at different pH levels, with X-ray diffraction (XRD) confirming a phase-pure cubic spinel structure at pH = 10. Rietveld refinement further validated the crystal structure and was visualised using VESTA software. FTIR confirmed the presence of characteristic metaloxygen bonds. FESEM revealed an agglomerated nanoparticle morphology. TEM verified the particle structure, and EDAX confirmed elemental composition, collectively supporting the cubic structure. XPS validated the oxidation states of Zn? and Ga ?. Optical characterisation using photoluminescence and diffuse reflectance spectroscopy confirmed the wide bandgap nature of the material. Strong blue emission under UV excitation demonstrated the photoluminescent behaviour. DC conductivity measurements were conducted to evaluate the electrical transport behaviour of the synthesised material. The third-order nonlinear optical (NLO) properties were systematically investigated using open- and closed-aperture Z-scan techniques under continuous-wave and nanosecond pulsed laser excitation. The material exhibited reverse saturable absorption, a negative nonlinear refractive index, and a large third-order susceptibility, along with efficient optical limiting behaviour under pulsed excitation. These results demonstrate that hydrothermally synthesised ZnGa?O? nanoparticles possess strong third-order nonlinearity and effective optical limiting performance, establishing zinc gallate as a promising spinel oxide for laser protection and advanced photonic applications. 2026 Elsevier B.V. -
XENOPHOBIC ATTITUDES AND REPRESENTATIONS IN SOCIAL MEDIA DURING COVID-19 PANDEMIC IN INDIA; [ACTITUDES Y REPRESENTACIONES XENOFICAS EN LAS REDES SOCIALES DURANTE LA PANDEMIA DE COVID-19 EN LA INDIA]
Social media activity was reported to have significantly increased during the pandemic period as most of the daily routines transformed into the digital space. This paper attempted to explore the politics of representation in digital space using Foucauldian theories of power and discipline. A qualitative exploration of the xenophobic attitudes and representation was conducted on 123 young adults to understand how health concerns associated with the pandemic influenced social representations and marginalization of certain social sections and how participants recognized and understood their contribution to this group polarization. Thematic analysis of participant opinions indicated a significant change in polarization and attitude towards out-groups following the pandemic outbreak. The existing hierarchical homogenization and polarization of the marginalized moderated by polarized political affinities were found to be translated into digital space intensifying xenophobic attitudes thereby contributing to the evolution of new digital cultures and hierarchies in digital literacy. 2022 UNIVERSIDADE FEEVALE All rights reserved. -
Indian women and empowerment: A Kleinian approach
The idea of women empowerment is often understood through the varied social contexts of individuals. There have been many attempts in understanding this notion among Western Educated Industrialized Rich and Democratic (WEIRD) women. A similar exploratory trajectory is seldom found in non-WEIRD samples of women especially those from South East Asian collectivistic cultures. The present study attempts to explore the concept of empowerment among middle-aged women from collectivistic cultures, who are often subjected to benevolent sexism from a social constructivist position. The paper would emphasize notions about the empowerment of ordinary women, particularly with regard to their occupational status. The discussion would be positioned in the cultural context of the Indian subcontinent where gender roles, norms and expectations define the concept of empowerment among women. A psychodynamic Kleinian approach involving object relations is adopted to elaborate on the occupational position of the participants where their interpersonal dynamics are explored. Springer Nature Switzerland AG 2023. -
Surfactant-Guided Synthesis of Mn?O? Nanostructures for Photocatalytic, Photoelectrochemical Applications and Sustainable Water Reuse
Currently, the global community is confronting water contamination from several sources, which poses significant environmental challenges. The reutilisation of polluted water constitutes a feasible strategy for sustainable wastewater management. In the present study, Mn3O4 was synthesised via chemical precipitation using polyvinyl alcohol (PVA), cetyltrimethylammonium bromide (CTAB) and glycine as surfactants and without any surfactants. The synthesised Mn3O4 using Glycine(MNG) showed the best photocatalytic efficacy compared to other synthesised materials, about 93 0.35% disintegration of Rhodamine B in 150min when illuminated with visible light. The progress of photodegradation was in conformity with the pseudo-first-order kinetic model with a velocity of 0.017min?1. Photoelectrochemical investigations assessed charge transfer, stability, and light-harvesting behaviour of Mn3O4 catalysts, showing their improved performance beyond photocatalysis. Seed germination in the treated water, controlled and uncontrolled conditions, was compared to ensure the agricultural and environmental viability. Additionally, ~ 84.54% of total organic carbon removal was achieved. A conceivable degradation mechanism was suggested after the degraded intermediates were examined using high-performance liquid chromatography (HPLC) and the elution patterns and retention periods. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025. -
Accessing Accurate Documents by Mining Auxiliary Document Information
Earlier techniques of text mining included algorithms like k-means, Nae Bayes, SVM which classify and cluster the text document for mining relevant information about the documents. The need for improving the mining techniques has us searching for techniques using the available algorithms. This paper proposes one technique which uses the auxiliary information that is present inside the text documents to improve the mining. This auxiliary information can be a description to the content. This information can be either useful or completely useless for mining. The user should assess the worth of the auxiliary information before considering this technique for text mining. In this paper, a combination of classical clustering algorithms is used to mine the datasets. The algorithm runs in two stages which carry out mining at different levels of abstraction. The clustered documents would then be classified based on the necessary groups. The proposed technique is aimed at improved results of document clustering. 2015 IEEE. -
Magnetic field and light dependant supercapacitor behaviours of Mn3O4-rGO hybrid nanocomposites
Recently, hybrid nanostructures have been very promising candidates for energy generation and storage applications in nanotechnology. Here, Manganese Oxide (Mn3O4) decorated reduced graphene oxide (rGO) nanosheets hybrid composite was synthesised in chemical methods. The hybrid nanocomposite shows supercapacitance performance under a magnetic field and light irradiation. The magnetoelectrochemistry behaviour of the material was studied by varying external magnetic fields and the charge storage behaviours depending on the magnetic field. Additionally, the charge storage behaviour also changes under visible light irradiation. Interestingly, 82% enhancement is obtained under visible light. Therefore the present work gives a new pathway to understand the charge storage behaviour under light and magnetic fields. Qatar University and Springer Nature Switzerland AG 2024.