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

• Main Authors: Mahmoud A. A. Ibrahim (Author), Alaa H. M. Abdelrahman (Author), Laila A. Jaragh-Alhadad (Author), Mohamed A. M. Atia (Author), Othman R. Alzahrani (Author), Muhammad Naeem Ahmed (Author), Moustafa Sherief Moustafa (Author), Mahmoud E. S. Soliman (Author), Ahmed M. Shawky (Author), Paul W. Paré (Author), Mohamed-Elamir F. Hegazy (Author), Peter A. Sidhom (Author)
• Format: Book
• Published: MDPI AG, 2022-01-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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 act...