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In Silico Evaluation of Selected Phytochemicals for Anti-nCovid Potential Based on Molecular Docking Studies and Their Pharmacokinetics and Drug-likeness Predictions | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

In Silico Evaluation of Selected Phytochemicals for Anti-nCovid Potential Based on Molecular Docking Studies and Their Pharmacokinetics and Drug-likeness Predictions

Author(s): Selvapraba S*, Venkatachalam T and Senthil Kumar N

SARS-CoV-2 has devastated the world with its rapid spread and fatality. Pharmaceutical giants respective of their market has stretched towards research and enhancing the productive capacities of their units to meet the unprecedented drug demand. Drug discovery approaches involving all in silico, in vitro, in vivo approaches to design and develop has fastened. The present work explains in-silico drug discovery methods like molecular docking and molecular dynamic simulations to screen for highly probable, safe, and effective phytochemical principles against SARS-CoV-2. Docking of various phytochemical principles against three X-ray crystallographic and one electron microscopic structures of SARS-CoV-2 proteins that include the RNA dependent RNA polymerase and 3CL protease (3CL pro) by using the Glide Schrodinger docking software 2019_4. 3.1 was carried out. The best fit drug candidates among the docked ligand structures by their docking score and interactions were selected and subjected to prediction of drug likeliness and ADME parameters. It is observed that the phytochemicals/bioactives such as Scutellarein, Saikosaponin D, Syringaresinol and 5,7,2’,3-Tetramethoxyflavone hold promise in inhibiting the SARS-CoV-2 key viral proteins and displayed the capability to suppress SARS-CoV-2 proteins and justify their further in vitro and in vivo studies. The present study could be the starting point for the future ligands from natural sources in 2019-nCoV RdRp and 3CL pro.


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