Avoiding the interaction between S-protein of SARS-CoV-2 and ACE2, to develop an adjuvant antiviral by molecular docking

Abstract

The COVID-19 pandemic continues today without specific treatment; different treatments have been proposed during this pandemic. This study proposes to develop a new drug by molecular docking, using a library of compounds, almost 500,000 compounds directed to interact in the region between the amino acids (Lys417, Tyr453, Gly496, Gln498, Thr500, Gly502, and Tyr505) in the RBD in S-protein of SARS-CoV-2, to develop a new adjuvant antiviral against COVID-19. It selected ten compounds by molecular docking with a high probability to interact in the specific region in the RBD of SARS-CoV-2 (Lys417, Tyr453, Gly496, Gln498, Thr500, Gly502, and Tyr505), to reduce the interaction with the ACE2. Also, these compounds have a high probability of being safe in humans, validated by web servers of prediction of ADME and toxicity (PreADMET) to develop a new specific adjuvant antiviral against COVID-19.