Repurposed drugs and nutraceuticals targeting envelope protein: A possible therapeutic strategy against COVID-19

Genomics. 2021 Jan;113(1 Pt 2):1129-1140. doi: 10.1016/j.ygeno.2020.11.009. Epub 2020 Nov 13.

Abstract

COVID-19 pandemic caused by SARS-CoV-2 has already claimed millions of lives worldwide due to the absence of a suitable anti-viral therapy. The CoV envelope (E) protein, which has not received much attention so far, is a 75 amino acid long integral membrane protein involved in assembly and release of the virus inside the host. Here we have used artificial intelligence (AI) and pattern recognition techniques for initial screening of FDA approved pharmaceuticals and nutraceuticals to target this E protein. Subsequently, molecular docking simulations have been performed between the ligands and target protein to screen a set of 9 ligand molecules. Finally, we have provided detailed insight into their mechanisms of action related to the varied symptoms of infected patients.

Keywords: AI based screening; Drug designing; Drug repurposing; E protein; Molecular docking simulations; Nutraceuticals; Pattern recognition; SARS-CoV-2 infection.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antiviral Agents / therapeutic use
  • Artificial Intelligence
  • COVID-19 / diet therapy*
  • COVID-19 / virology
  • COVID-19 Drug Treatment*
  • Conserved Sequence
  • Coronavirus Envelope Proteins / drug effects*
  • Coronavirus Envelope Proteins / genetics
  • Dietary Supplements*
  • Drug Evaluation, Preclinical / methods
  • Drug Repositioning*
  • Humans
  • Machine Learning
  • Models, Molecular
  • Molecular Docking Simulation
  • Pandemics
  • Pattern Recognition, Automated
  • SARS-CoV-2 / chemistry
  • SARS-CoV-2 / drug effects*
  • SARS-CoV-2 / genetics
  • User-Computer Interface

Substances

  • Antiviral Agents
  • Coronavirus Envelope Proteins
  • envelope protein, SARS-CoV-2