Works matching AU Mathpal, Shalini
Results: 16
In silico screening of chalcone derivatives as promising EGFR-TK inhibitors for the clinical treatment of cancer.
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- 3 Biotech, 2023, v. 14, n. 1, p. 1, doi. 10.1007/s13205-023-03858-8
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- Article
Identification of Putative Elicitors From Plant Root Exudates Responsible for PsoR Activation in Plant-Beneficial Pseudomonas spp. by Docking and Molecular Dynamics Simulation Approaches to Decipher Plant–Microbe Interaction.
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- Frontiers in Plant Science, 2022, v. 13, p. 1, doi. 10.3389/fpls.2022.875494
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- Article
Computational investigation of drug bank compounds against 3C-like protease (3CL<sup>pro</sup>) of SARS-CoV-2 using deep learning and molecular dynamics simulation.
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- Molecular Diversity, 2022, v. 26, n. 4, p. 2243, doi. 10.1007/s11030-021-10330-3
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- Article
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19.
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- Molecular Diversity, 2021, v. 25, n. 3, p. 1665, doi. 10.1007/s11030-020-10118-x
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Using Chou's 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors.
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- Molecular Diversity, 2021, v. 25, n. 3, p. 1731, doi. 10.1007/s11030-020-10148-5
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Integrated Machine Learning and Chemoinformatics-Based Screening of Mycotic Compounds against Kinesin Spindle ProteinEg5 for Lung Cancer Therapy.
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- Molecules, 2022, v. 27, n. 5, p. 1639, doi. 10.3390/molecules27051639
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Potent multi-target natural inhibitors against SARS-CoV-2 from medicinal plants of the Himalaya: a discovery from hybrid machine learning, chemoinformatics, and simulation assisted screening.
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- Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 20, p. 10551, doi. 10.1080/07391102.2023.2257333
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Genomic assortment and interactive insights of the chromosomal encoded control of cell death (ccd) toxin-antitoxin (TA) module in Xenorhabdus nematophila.
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- Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 15, p. 7032, doi. 10.1080/07391102.2022.2114940
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- Article
In silico screening of natural compounds to inhibit interaction of human ACE2 receptor and spike protein of SARS-CoV-2 for the prevention of COVID-19.
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- Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 2, p. 646, doi. 10.1080/07391102.2021.2010599
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Molecular docking and molecular dynamics simulation approaches for evaluation of laccase-mediated biodegradation of various industrial dyes.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 23, p. 12461, doi. 10.1080/07391102.2021.1971564
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In silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 21, p. 10543, doi. 10.1080/07391102.2021.1944910
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Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9885, doi. 10.1080/07391102.2021.1936183
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Repurposing of FDA approved drugs against Salmonella enteric serovar Typhi by targeting dihydrofolate reductase: an in silico study.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 8, p. 3731, doi. 10.1080/07391102.2020.1850356
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Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 6, p. 2757, doi. 10.1080/07391102.2020.1842806
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A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 3, p. 1084, doi. 10.1080/07391102.2020.1821785
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Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease.
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- Journal of Biomolecular Structure & Dynamics, 2021, v. 39, n. 17, p. 6728, doi. 10.1080/07391102.2020.1802341
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- Article