Computational Sciences-Research Publications: Recent submissions
Now showing items 1-20 of 54
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Tinospora cordifolia: a potential neuroprotective agent against various neurodegenerative diseases
(Elsevier GmbH, 2023-09-19)Introduction: Neurodegenerative diseases negatively affect the various neuronal populations of the central nervous system (CNS). Moreover, conventional treatment strategies are inefficient and have considerable side effects. ... -
Caesium carbonate promoted regioselective O-functionalization of 4,6-diphenylpyrimidin-2(1H)-ones under mild conditions and mechanistic insight
(Royal Society of Chemistry, 2023-06-05)A facile one-step catalyst free methodology has been developed for the regioselective functionalization of 4,6-diphenylpyrimidin-2(1H)-ones under mild conditions. Selectivity towards the O-regioisomer was achieved by using ... -
Pd/C-Catalyzed Carbonylative Amidation for the Synthesis of 2-Carboxamidocyclohexane-1,3-diones
(American Chemical Society, 2023-10-05)Herein, a first-ever heterogeneous Pd/C-catalyzed single-step tandem approach for the synthesis of 2-carboxamidocyclohexane-1,3-diones via direct carbonylative C-H amidation of cyclohexane-1,3-diones is reported. The ... -
Recent advances and challenges of carbon nano onions (CNOs) for application in supercapacitor devices (SCDs)
(Elsevier Ltd, 2023-06-26)Since the discovery of CNOs, the number of publications and citations related to these carbon nanostructures research are still growing, indicating their strange behavior attracting the attention of the scientific community. ... -
Discovery of plant-based phytochemical�as effective antivirals that target the non-structural protein C of the Nipah virus through computational methods
(Taylor and Francis Ltd., 2023-05-24)Nipah Virus (NiV) belongs to the Paramyxoviridae family and was first identified during an outbreak in Malaysia. Some initial symptoms include mild fever, headache and sore throat, which could escalate to respiratory illness ... -
Rotational state-changes in C5N? by collisions with He and H2
(Oxford University Press, 2023-04-28)The anion C5N? is one of the largest linear (C, N)-bearing chains detected in the interstellar medium. Here we present and discuss the general features of new ab initio potential energy surfaces describing the interaction ... -
Spin-polarized linear dispersions, lattice dynamics and transport properties of quaternary Heusler alloys (LiMgXSb)
(Elsevier Ltd, 2023-01-16)In this study, we are predicting a new class of materials obtained by substituting a magnetic transition metal ion in quaternary Heusler alloys with the formula LiMgXSb (X = Co, Cr, Fe, Mn). We found that all the studied ... -
Advances in the computational methods to understand protein folding and stability
(Inderscience Publishers, 2022-11-09)Understanding the molecular basis of life is important for advances in fundamental and applied biological research. Numerous and complex biological activities occur simultaneously in all living cells in a controlled manner ... -
A bioinformatics approach to solving the puzzle of autoimmune diseases
(Inderscience Publishers, 2022-12-13)Autoimmune diseases are conditions in which the body attacks its own cells. In our study, we have taken eight autoimmune diseases, which are Addison�s disease, Graves� disease, Hashimoto�s thyroiditis, myasthenia gravis, ... -
The Comparative Genomics and Network Analysis of eNOS by Using Different Bioinformatics Approaches
(Bentham Science Publishers, 2023-01-27)Background: Nitric oxide synthase (NOS) is an enzyme that catalyzes the synthesis of nitric oxide (NO) from L-arginine. It has three isoforms-(i) neuronal NOS (nNOS or NOS1), which participates in neural transmission; (ii) ... -
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs
(Institute for Ionics, 2023-02-16)Lymphatic filariasis (LF) is one of the major health problems for the human kind in developing countries including India. LF is caused by three major nematodes namely Wuchereria bancrofti, Brugia malayi, and Brugia timori. ... -
HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ... -
Computational identification and experimental validation of anti-filarial lead molecules targeting metal binding/substrate channel residues of Cu/Zn SOD1 from Wuchereria bancrofti
(Taylor and Francis Ltd., 2022-10-28)Lymphatic filariasis (LF) is a neglected mosquito-borne parasitic disease, widely caused by Wuchereria bancrofti (Wb) in tropical and sub-tropical countries. During a blood meal, the filarial nematodes are transmitted to ... -
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis
(Springer, 2022-03-15)Lymphatic filariasis (LF) is one among the leading neglected diseases caused by mosquitoe-borne parasite Wuchereria bancrofti to humans. Though drugs are available for the treatment of LF, all of which are not effective ... -
Transcriptomic analysis of ribosome biogenesis and pre-rRNA processing during growth stress in Entamoeba histolytica
(Academic Press Inc., 2022-06-17)Ribosome biogenesis, a multi-step process involving transcription, modification, folding and processing of rRNA, is the major consumer of cellular energy. It involves sequential assembly of ribosomal proteins (RP)s via ... -
Dysregulated miRNAs in Progression and Pathogenesis of Alzheimer�s Disease
(Springer, 2022-07-22)Alzheimer�s disease (AD) is a progressive degeneration of neurons due to the accumulation of amyloid-? peptide (A?) and hyper-phosphorylation of tau protein in the neuronal milieu leading to increased oxidative stress and ... -
Hypothalamic Kisspeptin Neurons: Integral Elements of the GnRH System
(Institute for Ionics, 2022-07-07)Highly sophisticated and synchronized interactions of various cells and hormonal signals are required to make organisms competent for reproduction. GnRH neurons act as a common pathway for multiple cues for the onset of ... -
Comparative genomic and network analysis of nNOS by using different bioinformatics approaches
(Bentham Science Publishers, 2021-06-17)Introduction: Nitric Oxide (NO) is a diatomic free radical gaseous molecule that is formed from L-arginine through NOS (Nitric oxide synthase) catalyzed reaction. NO controls vascular tone (hence blood pressure), insulin ... -
Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients
(American Institute of Physics Inc., 2021-02-04)Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH+ interacting with He atoms. We further use them to investigate ... -
Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics
(American Institute of Physics Inc., 2021-10-15)By extending an earlier study [Gianturco et al., J. Chem. Phys. 154, 054311 (2021)] on the purely rotational excitation of HeH+ by He atoms, we report in this paper integral cross sections and rate coefficients for ...