Abstract

BENITEZ-CARDOZA, Claudia Guadalupe; RAMIREZ-TORRES, Jesús Néstor  and  VIQUE-SANCHEZ, José Luis. Potential Compounds Interacting in a Specific Potential Site in SARS-CoV-2 Variants, Selected by Molecular Docking. J. Mex. Chem. Soc [online]. 2022, vol.66, n.4, pp.444-454.  Epub Apr 10, 2023. ISSN 1870-249X.  https://doi.org/10.29356/jmcs.v66i4.1805.

The SARS-CoV-2 virus continues developing variants, and different ways of treatments have been proposed during this COVID-19 pandemic. This study proposes compounds to develop a drug against SARS-CoV-2 variants, by molecular docking using a library of compounds (502530 compounds) directed to interact in the region between the amino acids (Ser477, Lys478, Pro479, Cys480, Asn481, Gly482, Val483, Lys484, Gly485, Phe486, Asn487, Cys488, and Tyr489) in the RBD in S-Protein of SARS-CoV-2, this is a specific potential site in SARS-CoV-2 variants.

We propose ten compounds selected by molecular docking, with a high probability to interact in the specific region in the RBD of SARS-CoV-2 variants (amino acids between 478 and 484), to reduce the interaction between S-protein and ACE2. Also, these compounds have a high probability to be safe in humans, validated by web servers of prediction of ADME and toxicity (PreADMET) to develop a new specific adjuvant antiviral against SARS-CoV-2 variants.

Keywords : S-protein; RBD; COVID-19; SARS-CoV-2 variants.