Computational analysis of antiviral drugs against South African (B.1.351) SARS-CoV-2 spike protein variant
Keywords:
Docking, SARS-CoV-2 spike protein variantAbstract
The present work is intended to study, through the “Molecular Docking” approach, about 100 antiviral drugs, against the South African (B.1.351) SARS-CoV-2 spike protein variant. The analysis was performed by Autodock Vina, in which we scan the active area of three key amino acids belonging to the Spike Protein RBD, responsible for a higher binding with the ACE2 receptor. They are ASN 417; Lys 484, and Tyr 501 respectively. From our results, we have found out five potential inhibitor drugs of the hepatitis C virus (HCV ), which have been shown a good Binding Energy score of -10 kcal mol-1. They are Furaprevir, Simeprevir, Odalasvir, and Paritaprevir respectively. In addition, their best-docked pose can bind to two of the three investigated residues of the Spike-RBD, which are N 417 and Y 501. As known, these last residues have been found in other Coronavirus variants as the most recent case of the Omicron one.
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