In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells

J Biomol Struct Dyn. 2022;40(21):11383-11394. doi: 10.1080/07391102.2021.1960892. Epub 2021 Aug 28.

Abstract

An unknown coronavirus that emerged sometime at the end of 2019 in China, the novel SARS-CoV-2, now called COVID-19, has spread all over the world. Several efforts have been made to prevent or treat this disease, though not with success. The initiation of COVID-19 viral infection involves specific binding of SARS-CoV-2 to the host surface of the receptor, ACE2. The ACE2- SARS-CoV-2 complex then gets transferred into the endosomes where the endosomal acidic proteases cleave the S protein present in SARS-CoV-2, activating its fusion and release of the viral genome. We have carried out detailed and thorough in silico studies to repurpose FDA approved compounds to inhibit human ACE2 receptor so as to prevent the viral entry. Our study reveals that five compounds show good binding to the ACE2 receptor and hence are potential candidates to interact with ACE2 and prevent it's recognition by the virus, SARS-CoV-2. Communicated by Ramaswamy H. Sarma.

Keywords: ACE2; COVID-19; SARS-CoV-2; drugs repositioning; virus entry inhibitors.

MeSH terms

  • Angiotensin-Converting Enzyme 2* / antagonists & inhibitors
  • Antiviral Agents* / pharmacology
  • COVID-19
  • Drug Evaluation, Preclinical
  • Genome, Viral
  • Humans
  • Peptidyl-Dipeptidase A / chemistry
  • Protein Binding
  • SARS-CoV-2*
  • Virus Internalization

Substances

  • Angiotensin-Converting Enzyme 2
  • Peptidyl-Dipeptidase A
  • Antiviral Agents