Exploring Toxins for Hunting SARS-CoV-2 Main Protease Inhibitors: Molecular Docking, Molecular Dynamics, Pharmacokinetic Properties, and Reactome Study

The main protease (M^pro) is a potential druggable target in SARS-CoV-2 replication. Herein, an in silico study was conducted to mine for M^pro inhibitors from toxin sources. A toxin and toxin-target database (T3DB) was virtually screened for inhibitor activity towards the M<sup>...

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Egile Nagusiak:	Mahmoud A. A. Ibrahim, Alaa H. M. Abdelrahman, Laila A. Jaragh-Alhadad, Mohamed A. M. Atia, Othman R. Alzahrani, Muhammad Naeem Ahmed, Moustafa Sherief Moustafa, Mahmoud E. S. Soliman, Ahmed M. Shawky, Paul W. Paré, Mohamed-Elamir F. Hegazy, Peter A. Sidhom
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	MDPI AG 2022-01-01
Saila:	Pharmaceuticals
Gaiak:	toxins SARS-CoV-2 M<sup>pro</sup> in silico screening molecular docking calculations molecular dynamics (MD) simulations reactome
Sarrera elektronikoa:	https://www.mdpi.com/1424-8247/15/2/153
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