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Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives
The current study of spirobrassinin and its related compounds, 1-methoxyspirobrassinol and the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among these molecules to understand which is the most reactive and bioactive. DFT (Density Functional Theory) studies comprising geometry optimisation (energy minimisation), FMO (Frontier Molecular Orbital) Analysis, theoretical UV analysis, NLO (Non-Linear Optics), NBO (Natural Bond Orbital) and thermodynamics studies are performed using Gaussian 09W. IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the title compounds. ADME profiles are generated using SwissADME, PreADMET and ADMETLab 2.0. Interesting lung cancer target proteins are docked with the title compounds is finally performed to obtain insight into the molecules' anticancer potential. 2023 Elsevier B.V. -
Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation
The present work investigates, via computational methods, three spirocyclic isatin derivatives with ?-methylene-?-butyrolactone cores, whose synthesis, experimental data and structural-activity relationships have been reported, to compare their properties and biological action. DFT (Density Functional Theory) studies, including geometry optimisation, FMO Analysis, theoretical UV spectral analysis, NBO and NLO studies, are performed using Gaussian 09 W with a standard basis set. The IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the compounds. Topological analyses are also performed, including ELF, LOL, RDG and charge transfer studies. ADME profiling is performed using SwissADME online tool. Anti-leukaemic target proteins are selected and docked with the title compounds to understand their suitability to act against leukaemic conditions. 2023 Elsevier B.V. -
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro[1H-indole-3,2?-3H-1,3-benzothiazole]-2-one
The current work comprises theoretical studies on spiro[1H-indole-3,2?-3H-1,3-benzothiazole]-2-one employing density functional theory (DFT). The optimized structure and molecular geometry of the title compound were calculated. Topological studies were performed using Multiwfn 3.8, these include ELF, LOL and RDG studies to identify the main bonding regions and weak interactions in the molecule. Solvation effects were studied by taking different green solvents, using IEFPCM model. Solvation effects were investigated for electronic properties (HOMO-LUMO and UV), MEP, and NLO properties and some variation is observed in the behaviour of the title compound in gas and solvent phases. Natural bond orbital (NBO) calculations are performed to study the inter- and intra-molecular charge transfer and stability. Pharmacological evaluation comprising of drug-likeness, ADME, environmental toxicity properties using online tools such as SwissADME, Pre-ADMET, and GUSAR, to determine whether the molecule can be a potential drug candidate is performed. Finally, molecular docking against anti-melanoma targets whose Ramachandran plots have been depicted to determine the stability of the target proteins, with PyMOL, AutoDock Suite and Discovery Studio Visualizer, is carried out. 2022 Elsevier B.V. -
Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives
In this work, the structures, reactivities, and electronic and biological properties of the 3(2H)-furanone derivatives, 2-hydroxy-2,5-diphenyl-4-(phenylamino)furan-3(2H)-one (HDPF), 2-methoxy-2,4,5-triphenylfuran-3(2H)-one (MTPF), 3-oxo-2,4,5-triphenyl-2,3-dihydrofuran-2-yl acetate (OTDF), and 2-chloro-2,4,5-triphenylfuran-3(2H)-one (CTPF), are explored via theoretical investigations using DFT (Density Functional Theory) techniques as the main tools for the study. The DFT studies include geometry optimisation, FMO (Frontier Molecular Orbital) analysis, theoretical UV studies, molecular electrostatic potential (MEP) investigations, non-linear optical (NLO) analyses, and the evaluation of thermodynamic parameters. Multiwfn 3.8 software is utilised to conduct the topological analyses. The ADME (Absorption, Distribution, Metabolism, Excretion) profiles are produced with the SwissADME online tool. The target proteins, MCL-1 (Myeloid cell leukemia-1), BCL-2 (B-cell lymphoma-2), and myeloblastin, are docked with the title molecules using AutoDock 1.5.6. 2023 Elsevier B.V. -
Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase
The present work consists of theoretical studies with the DFT technique on the benzo[d]imidazole derivative, 5,6-Dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole, and its biological evaluation in silico. The molecule is subjected to geometry optimisation and further DFT studies in gas and solvent phases. Upon solvation with polar solvents, gradual variation in properties result. Topological analyses are performed using Multiwfn software (ELF, LOL, RDG and charge transfer) to illustrate the electron density distribution, interactions, and excitation within the title molecule. ADMETLab 2.0, PreADMET, and SwissADME online tools compute the ADMET profile. Select MAP-kinase target proteins are docked against the title molecule using AutoDock Tools and PyMOL. Discovery Studio Visualizer software is run for visualisation and result analysis of the docked ligand-protein complex. 2023 Elsevier B.V. -
Exosome mediated cell signal toward breast cancer metastasis: A comprehensive review
Breast cancer (BC) is among the most frequent cancer and is, more challenging to treat due to its heterogeneity and metastatic ability. Among extracellular vesicles, exosomes are quite significant for diagnosis and prognosis, given their pleiotropy and drug-carrying abilities. Studying their functions, morphology, biogenesis, and involvement in important pathways can help us understand their role in BC proliferation. A detailed review of their roles in different stages of BC as metastatic disease, such as proliferation, intravasation, epithelial to mesenchymal transition, extravasation, immune evasion, and metastatic growth, can help us understand how to target therapy as well as diagnosis. In the metastatic process, exosome involvement can also be tied to the seed and soil hypothesis, allowing us to understand the direction of progression. From their isolation to the study of their contents in relevance to BC in the process of detection, we have therapeutic applications and can make a significant contribution to the field of oncology. Hence, the present review focuses on this exosome-mediated cell signaling molecule and its importance in BC progression and development. 2022 Anushka and Pappuswamy, et al. -
Carcinogens in Food: Evaluating the Presence of Cadmium, Lead, in Poultry Meat in South India
Objective: Local chickens were spontaneously sampled and slaughtered in the central markets of Coimbatore, Erode, and Namakkal districts, South India. Materials and Methods: Wet digestion was used to extract lead (Pb), cadmium (Cd), and zinc (Zn) in their blood and selected different organs (intestine, breast, liver, and gizzard), and their concentrations were measured using an atomic absorption spectrophotometer. Results: Apart from the blood of chickens from Coimbatore and Namakkal, where Pb was not found, the concentrations of Pb in the blood and organs of chickens from the three towns ranged from 1.8 to 8.33 mg/kg, exceeding the maximum tolerance thresholds (0.1 mg/kg) in internal organs of poultry birds. Except for the intestine of chickens from the three areas, Cd was only found in the heart, blood, and gizzard of Erode chickens, as well as the liver and gizzard of Namakkal chickens, in concentrations ranging from 0.13 to 0.58. According to threshold level, the upper limit met the maximum limits (0.5 mg/kg). Zn was found in all sections of chickens from the three selected districts, with concentrations ranging from 4.96 to 174.17 mg/kg. Conclusion: Its concentrations were within the permissible limits (10-50 mg/kg) in some areas of certain chickens, but it surpassed the permissible limit in the liver of chicken from Coimbatore. Any organs and blood from local chickens sold in Coimbatore, Erode, and Namakkal areas can be hazardous to ones health. This work is licensed under a Creative Commons Attribution-Non Commercial 4.0 International License -
Cytogenetic Consequences Of Food Industry Workers Occupationally Exposed To Cooking Oil Fumes (Cofs)
Background: Cooking oil fumes (COFs) with smoking habits is a substantial risk that aggravates genetic modifications. The current study was to estimate the biological markers of genetic toxicity counting Micronucleus changes (MN), Chromosome Aberrations (CA) and DNA modifications among COFs exposures and control subjects inherent from South India. Materials and Methods: Present analysis comprised 212 COFs with tobacco users and equivalent number of control subjects. Results: High frequency of CA (Chromatid type: and chromosome type) were identified in group II experimental subjects also high amount of MN and DNA damage frequency were significantly (p < 0.05) in both subjects (experimental smokers and non-smokers). Present analysis was observed absence of consciousnessamong the COFs exposures about the destructive level of health effects of tobacco habits in working environment. Conclusion: COFs exposed workers with tobacco induce the significant alteration in chromosomal level. Furthermore, a high level of rate of genetic diseases (spontaneous abortion) were identified in the experimental subjects. This finding will be helpful for preventive measures of COFs exposed workers and supportive for further molecular analysis 2021,Asian Pacific Journal of Cancer Prevention. All Rights Reserved. -
A Systemic Review on Omicron Variant of SARS-CoV-2
As the new strains spread around the world, scientists have been trying to learn more about the different strains, especially Omicron, and how SARS-CoV2 acts in general. Studying historical trends of virus spread and the structure of the virus and its strains, as well as all the mechanisms it needs to survive, can help identify the symptoms and diagnose and treat the disease. The research has shown that the new strains, including Omicron, have a higher rate of mutation and transmissibility. Additionally, due to the rapid spread of the virus, there has not been a significant amount of time to understand the severity of the infection. To better understand the novel variants, a detailed analysis of the basic pathophysiology of the virus is needed. This includes transcriptome analysis for the recombination index to identify variation in the strand. This aided in the diagnostic process, and therapeutics for mutants of the virus could be treated. The Omicron strain is particularly threatening due to its rapid transmission rate and its property of immune evasion, which can make it less vulnerable to vaccination. 2023 Biomedical & Pharmacology Journal. -
HunterPrey Optimization Algorithm for Optimal Allocation of PV, DSTATCOM, and EVCS in Radial Distribution Systems
This research article instigates a seminal approach for optimizing reactive power in renewable energy sources (RES) and electric vehicles (EVs) coalescing distribution systems, using the innovative HunterPrey Optimization (HPO) algorithm in conjunction with DSTATCOM as a reactive power compensator. The proposed methodology aims to minimize losses, enhance voltage stability, and improve overall system performance by simultaneously optimizing reactive power flows in photovoltaic RES (PV_DG), EV charging stations (EVCS), and DSTATCOMs within the distribution system. Simulations carried on IEEE-33, IEEE-69, and IEEE-118 test bus systems in MATLAB environment demonstrate that the HPO-based approach achieves a 91.47% and 96.61% reduction in real power losses and an improvement in voltage profile with a minimum voltage value of 0.991 and 0.994 p.u. (respectively for IEEE-33 and 69 bus systems), compared to traditional algorithms. These results highlight the lofty performance of the HPO method, effectively addressing the challenges posed by the integration of RES and EVs along with DSTATCOM. 2024 John Wiley & Sons Ltd. -
A MULTI-OBJECTIVE HUNTER-PREY OPTIMIZATION FOR OPTIMAL INTEGRATION OF CAPACITOR BANKS AND PHOTOVOLTAIC DISTRIBUTION GENERATION UNITS IN RADIAL DISTRIBUTION SYSTEMS
This article put forward the determination of the optimal siting and sizing of capacitor banks and PV-DG (Photo-Voltaic Distribution Generation) units in a radial distribution system. A modern population-based optimization algorithm, Hunter-Prey Optimization (HPO), is applied to determine the optimal capacitor bank and PV-DG placement. This algorithm, HPO, got its motivation from the trapping behaviour of the carnivore (predator/hunter) like lions and wolves towards their target animal like deer. The typical IEEE-33 & 69 test bus systems are scrutinized for validating the effectiveness of the suggested algorithm using MATLAB software R2021b version. The acquired results are collated with the existing heuristic algorithms for the active power loss criterion. The nominal or base values for system losses and voltage profile were considered for the comparison, with the results from HPO. The HPO application has an efficient performance in figuring out the most favourable location and capacity of the capacitor banks and PV DGs compared with the other techniques. 2023 by authors and Galileo Institute of Technology and Education of the Amazon (ITEGAM). -
Youth and Media Literacy in the Age of Social Media
Living in the age of information means information is all pervasive, uncensored, unreliable, and with the potential to influence. The unfettered access to information and communication through social media is a double-edged sword in the hands of youth. The impact of this was explored from sociocultural and mental health perspectives. Specifically, the role of media literacy in combating the challenges posed by usage of social media was explored in this chapter. Various theories, frameworks, models, and components of media literacy were analysed. Impact of the various media literacy interventions on the youth, case studies of specific information literacy programs across regions, and other relevant critiques were reviewed and consolidated. Further to this, recommendations have been presented on creating robust in-school, and outside-school media literacy programs for the youth. The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2023. -
Robotics: challenges and opportunities in healthcare
Today, healthcare services and systems are becoming very complex and include a large number of entities characterized by shared, distributed and heterogeneous devices, sensors, and information and communication technologies. Various artificial intelligence techniques have been implemented in various sectors like smart cities, energy, IT sectors, banking, agriculture, retails, and many more, but it has been always challenging to demonstrate this technique effectively in healthcare sector due to its sophisticated procedure and its handling. Data analytics research on healthcare data has grown significantly over the past 10-12 years, and the execution of data analytics algorithms and systems in healthcare has been progressing more quickly. The data analytics service section has gained considerable attention with the development of technology, especially artificial intelligence robots, in the healthcare sector. Robots can help people with cognitive, sensory, and motor disabilities, help the sick or injured, support caregivers, and assist the clinical workforce. The purpose of this study is to provide historical evolution of robotics in healthcare with an overview of the influence of robots in healthcare like clinical support, patient transfer in hospitals, to handle heavy surgical instruments, to transport medical waste, for drug delivery, patient management etc. Furthermore, this chapter also covered the challenges and opportunities in healthcare and also offers a comprehensive aspect at how robots are incorporate in various healthcare applications. 2025 Elsevier Inc. All rights reserved. -
Improving the Security of Video Embedding Using the CFP-SPE Method
With the amount of data being transferred on a daily basis, it is becoming increasingly dangerous to save data on the Internet in the face of intruders or hackers. This study paper is one of the most effective ways to transmit information in a secure and confidential manner. The authors previously disclosed a way for embedding a secret video inside a cover video in their prior work. The writers have implemented a number of techniques to incorporate the secret video. The current work improves on the existing approach by including encryption and decryption concepts into the video embedding process. The secret data for either a large or little amount of information is put on the cover video utilising the embedding technique. Our proposed method combines compression, encryption, decryption, and secret information embedding to provide a more secure data transfer. 2022 Karthick Panneerselvam et al. -
Effective and Efficient Video Compression by the Deep Learning Techniques
Deep learning has reached many successes in Video Processing. Video has become a growing important part of our daily digital interactions. The advancement of better resolution content and the large volume offers serious challenges to the goal of receiving, distributing, compressing and revealing highquality video content. In this paper we propose a novel Effective and Efficient video compression by the Deep Learning framework based on the flask, which creatively combines the Deep Learning Techniques on Convolutional Neural Networks (CNN) and Generative Adversarial Networks (GAN). The video compression method involves the layers are divided into different groups for data processing, using CNN to remove the duplicate frames, repeating the single image instead of the duplicate images by recognizing and detecting minute changes using GAN and recorded with Long Short-Term Memory (LSTM). Instead of the complete image, the small changes generated using GAN are substituted, which helps with frame-level compression. Pixel wise comparison is performed using K-nearest Neighbours (KNN) over the frame, clustered with K-means and Singular Value Decomposition (SVD) is applied for every frame in the video for all three colour channels [Red, Green, Blue] to decrease the dimension of the utility matrix [R, G, B] by extracting its latent factors. Video frames are packed with parameters with the aid of a codec and converted to video format and the results are compared with the original video. Repeated experiments on several videos with different sizes, duration, Frames per second (FPS), and quality results demonstrated a significant resampling rate. On normal, the outcome delivered had around a 10% deviation in quality and over half in size when contrasted, and the original video. 2023 CRL Publishing. All rights reserved. -
Ultrahigh Power Factors in Ultrawide-Band-Gap GaB3N4and AlB3N4for High-Temperature Thermoelectric Applications
With recent thermoelectric studies concentrating too much on low- and mid-temperature applications, an interesting question is, "are there any materials suitable for high-temperature thermoelectric operations?"To answer this, we have demonstrated in this work the viability of the ternary ultrawide-band-gap materials GaB3N4 and AlB3N4 for high-temperature thermoelectric applications using the first-principles calculation method. Our accurate transport calculations, considering both elastic and inelastic scattering mechanisms, reveal the ultrahigh power factors as high as 1821 ?W m-1 K-2 in GaB3N4 and 1876 ?W m-1 K-2 in AlB3N4 at 2000 K. The power factors are calculated from the Seebeck coefficients and electrical conductivities for both electron and hole carrier concentrations between 1018 and 1021 cm-3. For the figure-of-merit (ZT) calculation, the obtained power factors along with the electronic thermal conductivities determined from the definite Lorenz numbers and the lattice thermal conductivities from the phonon vibrations were used. The calculated ZT values seem to be appreciable for high-temperature applications considering the materials' stability factor and the temperature range within the optimum electron carrier concentration of 1021 cm-3. Although the lattice thermal conductivities are higher, which decrease the values of ZT, considering the ultrahigh power factors instead of the ZT factor could be the right choice for high-temperature thermoelectric applications. -
Large power factors in wide band gap semiconducting rFeO3 materials for high-temperature thermoelectric applications
While most of the thermoelectric materials work well only at low and mid temperatures, high-temperature thermoelectric materials (T > 900 K) are equally important for the operation of deep-spacecraft missions, nuclear reactors, and high-temperature industrial reactors. To accomplish this demand, this work provides insights into wide band gap semiconducting RFeO3 (rare-earth orthoferrites) for high-temperature thermoelectric applications. Using the first-principles density functional theory calculations, we have demonstrated the coexistence of extremely flat and corrugated flat bands near the Fermi region in a wide band gap material. The presence of such features enhances and sustains the thermopower, electrical conductivity, and power factor, which are the crucial factors for the efficiency of thermoelectric materials. Semiclassical Boltzmann formalism was then employed to study the transport properties of four orthorhombic RFeO3 materials (R = Pr, Nd, Sm, and Gd). Our results reveal high Seebeck coefficients (thermopower) along with the large electrical conductivities over the high hole doping carrier concentration and in the high-temperature region (T > 900 K). Furthermore, significantly large power factors are obtained with very low theoretical minimum lattice thermal conductivity in the range 1.41?1.51 W m?1 K?1. These huge power factors directly suggest the maximum power output in RFeO3, which we believe is a more appropriate performance index than the figure of merit, especially for high-temperature thermoelectric applications. We also emphasize that the outcomes of our work would be certainly useful for experimentalists in designing high-temperature thermoelectric materials. 2020 American Chemical Society -
Plano framework for graph indexing - A statistical analysis
Graph Mining is becoming one of the most dominant fields of research. There are plenty methods to index, re-index and to search the features throughout the index but still from the literature study there is no specific frame work which can sum up all three so that indexing and updating the index with new feature can be done in consistent intervals according to the arrival of new features. PLANO is the frame work which has the latest algorithms to look into the data and index. In this paper, Time and Memory efficiency of the proposed algorithms in the PLANO framework is tested statistically and compared with the existing algorithms memory and time usage. Research India Publications. -
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Numerical simulation of flow over a flat unglazed transpired solar collector (UTC) and its performance prediction
An unglazed transpired solar collector is a system that can leverage the abundant solar energy for various purposes. The solar collector is available in flat or corrugated form and is seen to be installed as an exterior layer of building facades. The cladding thus made absorbs radiation from the sun and heats up air being sucked by fan and flowing through perforations. In this research the focus has been to understand the correlation of plate temperature, exit temperature, the velocity distribution in the chamber and perforation location when air flows past an unglazed transpired solar collector (UTC). The establishment of correlations was carried out in the dataset of flow variables obtained after solving the problem using Navier-Stokes (NS) equations along with standard two-equation (k-?) turbulence models and Shear Stress Transport (SST ) k-? models for turbulent flow. The same problem was also solved using NS equation using laminar model. An attempt has also been made to compute Pearsons correlation coefficient of any two variables to understand their strong and weak correlations. A linear regression analysis was done through an open source software Rstudio for a dataset produced during the computational modeling using a commercial CFD solver, Ansys Fluent. At the end a Monte Carlo simulation has been done to predict the likelihood of using the flat UTC for drying as well as to understand the dependency of system efficiency on plate exit temperature, suction velocity and freestream temperature. BEIESP.