Potential Compounds Interacting in a Specific Potential Site in SARS-CoV-2 Variants, Selected by Molecular Docking

Claudia Guadalupe Benítez-Cardoza, Jesús Néstor Ramirez-Torres, José Luis Vique-Sánchez

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)444-454
Number of pages11
JournalJournal of the Mexican Chemical Society
Volume66
Issue number4
DOIs
StatePublished - 2022

Keywords

  • COVID-19
  • RBD
  • S-protein
  • SARS-CoV-2 variants

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