New Research on COVID-19 Identifies Potential Therapeutic Compounds for SARS-CoV-2

Strategic Insights -

Scientists and researchers have been using insights from previous outbreaks, such as SARS and MERS, to develop antiviral drugs against COVID-19. A recent study from the Manipal Academy of Higher Education has employed virtual screening and molecular dynamics to identify potential therapeutic compounds for SARS-CoV-2. The research found that natural compounds from the ZINC database can interact with the TMPRSS2 protein, which is essential for the entry and propagation of coronaviruses, including SARS-CoV-2.

Key Takeaways:

  • The study used virtual screening and molecular dynamics to identify 110 potential hits from 182,651 natural compounds, with docking scores ranging from -8.654 to -6.775 and glide energies ranging from -55.714 to -29.065 kcal/mol.
  • The top two hits, ZINC000095912839 and ZINC000085597504, were found to form stable complexes with the TMPRSS2 protein, with minimal RMSD and RMSF fluctuations.
  • The study concluded that the identified compounds can potentially be used as entry-blocking agents in SARS-CoV-2 therapy.
  • The research has been peer-reviewed and published in Structural Chemistry, a journal by Springer|plenum Publishers.
  • The study was conducted by researchers from the Manipal Academy of Higher Education, including K. Sreedhara Ranganath Pai, Suman Manandhar, Praveen Thaggikuppe Krishnamurthy, Ammu V. V. V. Ravi Kiran, and Garikapati Kusuma Kumari.
  • The study's findings have significant implications for the development of novel therapeutic compounds against SARS-CoV-2.

Statistics:

  • 182,651 natural compounds were screened using virtual screening.
  • 110 potential hits were identified in the study.
  • The top two hits, ZINC000095912839 and ZINC000085597504, were found to have docking scores of -8.654 and -6.775, respectively.
  • The glide energies of the top two hits ranged from -55.714 to -29.065 kcal/mol.
  • The study found that the identified compounds can potentially be used as entry-blocking agents in SARS-CoV-2 therapy.

Sources:

  • "Identification, virtual screening and molecular dynamic analysis of novel TMPRSS2 inhibitors from natural compound database as potential entry-blocking agents in SARS-CoV-2 therapy." Structural Chemistry, 2022:1-9.
  • NewsRx. Manipal Academy of Higher Education Reports Findings in COVID-19 (Identification, virtual screening and molecular dynamic analysis of novel TMPRSS2 inhibitors from natural compound database as potential entry-blocking agents in SARS-CoV-2 ...). Information Technology Newsweekly. July 12, 2022; p 14.