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In Silico Identification of Potential Inhibitors Against Sars-Cov-2 Protease
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| Author:
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VAJIHEH ESKANDARI
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| Abstract:
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The SARS-CoV2 is known as the major cause of threatening life in 2020 worldwide. Moreover, currently there are no specific drugs to prevent and/or treat coronavirus infections unfortunately. Due to the essential role of the main protease 3CLP of the SARS-Cov2 in viral genome replication, therefore, this study was conducted to investigate novel candidate ligands for SARS-CoV2 based on 6lu7’ homologues ligands and analogues of the FDA-approved drugs. The potential ligand binding sites of 6lu7 protease were predicted using Coach, FTsite and Metapocket2.0 servers. Docking between the 6lu7 and various ligands (9000 compounds) were done using AutoDock Vina, while ADME parameters were derived from SwissAdme and AdmetSAR servers. The stability of the 6lu7-ligands association were evaluated using molecular dynamics simulation for 50 ns. In isilico analysis of ligands belong to 6lu7’ homologues and their analogous as well as the analogues of the FDA-approved drugs, revealed 12 ligands (670166073bl, 55051260EN, 56932132R30, 46861533R30, 69220561B1S, 123266377k36, 126559084Abacavir, 71393850Leflunomide, 71806329Leflunomide, 142641598Levofloxacin, 143995883Levofloxacin, and 59608006Methotrexate) with the best pharmacokinetic and physicochemical properties in comparison to control ligands (Atazanavir and Indinavir). This study results, suggested the 71393850Leflunomide, 46861533R30, as golden ligands. Those ligands possess antiviral properties superior to control ligands.
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| Keyword:
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ADMET analysis, Molecular docking, Protease inhibitor, SARS-Cov2, Virtual screening
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.12.04.607
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| Download:
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