Global multi-omics and systems pharmacological strategy unravel the multi-targeted therapeutic potential of natural bioactive molecules against COVID-19: An in silico approach

Genomics. 2020 Nov;112(6):4486-4504. doi: 10.1016/j.ygeno.2020.08.003. Epub 2020 Aug 7.


Understanding the immunological behavior of COVID-19 cases at molecular level is essential for therapeutic development. In this study, multi-omics and systems pharmacology analyses were performed to unravel the multi-targeted mechanisms of novel bioactives to combat COVID-19. Immuno-transcriptomic dataset of healthy controls and COVID-19 cases was retrieved from ArrayExpress. Phytocompounds from ethnobotanical plants were collected from PubChem. Differentially expressed 98 immune genes associated with COVID-19 were derived through NetworkAnalyst 3.0. Among 259 plant derived compounds, 154 compounds were targeting 13 COVID-19 immune genes involved in diverse signaling pathways. In addition, pharmacological properties of these phytocompounds were compared with COVID-19 drugs prescribed by WHO, and 25 novel phytocompounds were found to be more efficient with higher bioactive scores. The current study unravels the virogenomic signatures which can serve as therapeutic targets and identified phytocompounds with anti-COVID-19 efficacy. However, further experimental validation is essential to bring out these molecules as commercial drug candidates.

Keywords: COVID-19; Cheminformatics; Immune genes; Immuno-transcriptomics; Interactomics; Phytocompounds; Systems pharmacology.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antiviral Agents / pharmacology*
  • COVID-19 / genetics*
  • COVID-19 / immunology*
  • Case-Control Studies
  • Computer Simulation
  • Data Mining
  • Gene Ontology
  • Gene Regulatory Networks
  • Humans
  • Phytochemicals / pharmacology*
  • Transcriptome


  • Antiviral Agents
  • Phytochemicals