Computational Drug Repurposing for SARS-CoV-2 Targeting RNA- dependent RNA Polymerase: Old Wine in a New Bottle
emergency. Resulting in millions of deaths and confirmed cases globally, the critical demand for effective remedies remains paramount. This study explores the molecular biology of SARS-CoV-2, focusing on its structural and accessory proteins, as well as potential targets for drug intervention. Drug repurposing, an attractive strategy in drug discovery, is extensively discussed, including drugs targeting various stages of the virus lifecycle and mitigating the after-effects of COVID-19 infection. Additionally, natural phytoconstituents are explored as potential agents against COVID-19. Moreover, a study on database screening for effective antiviral drug molecules for SARS-CoV-2 through molecular docking techniques is presented, identifying promising lead molecules. We delve into the virtual screening of antiviral drug databases, prioritizing the RNA-dependent RNA polymerase (RdRp) enzyme as a promising target. Utilizing molecular docking techniques, we analyse protein-ligand interactions and assess hit molecules through MM-GBSA binding energy calculations. This comprehensive approach seeks to advance the development of effective therapies to eradicate this deadly global pandemic
Authors
- Kanyalkar MA
- Nahar DM
- Malbari KD
- K Harwin
Publication Details
- Journal
- International Journal of Pharmaceutical Quality Assurance
- Published
- 2024-12-25
- DOI
- https://doi.org/10.25258/ijpqa.15.4.27
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Department of Science and Technology, Ministry of Science and Technology, India