Panneerselvan Pavithra and Ramalingam Venkateswaran and Kalibulla Syed Ibrahim (2025) In silico Molecular Docking and Quantum Chemical Calculations of Flavonoid-Derived Compounds as Potential Inhibitors of SARS-CoV-2 RNA-dependent RNA Polymerase. In silico Molecular Docking and Quantum Chemical Calculations of Flavonoid-Derived Compounds as Potential Inhibitors of SARS-CoV-2 RNA-dependent RNA Polymerase, 14 (2). pp. 1-12.
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In silico Molecular Docking and Quantum Chemical Calculations of Flavonoid-Derived Compounds as Potential Inhibitors of SARS-CoV-2 RNA-dependent RNA Polymerase.pdf - Published Version
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Abstract
The highly contagious respiratory virus COVID-19 has profoundly influenced the global economy and public health. It has been discovered that the RNA-dependent RNA polymerase catalyzes the synthesis of viral RNA and plays an important role in the replication cycle of the COVID-19 virus. The current study focused on the virtual screening of selected isoflavones, flavonols, and chalcones, which inhibit the enzyme RNA-dependent RNA polymerase. Ligand molecules were evaluated for ADMET activity using SwissADME. Docking studies were performed using AutoDock Vina. The optimized structures and molecular electrostatic potential surfaces were predicted by DFT analysis using B3LYP. The docking scores ranged from −7.0 to -8.7 kcal/mol. Malonyldaidzin had the highest binding affinity (−8.7 kcal/mol) compared to the control Remdisivir (−7.0 kcal/mol). DFT analysis showed that the band energy gaps and ionization potentials of the chosen flavonoids ranged from 0.14 to 0.16 eV and 0.20 to 0.21 eV, respectively, compared to remdesivir, which exhibited an energy gap of 0.17 eV and ionization potential of 0.22 eV, indicating better reactivity of the molecules. The results show that the chosen flavonoids may inhibit or block other protein pathways in SARS-CoV-2 and could capitalize on improved targeted delivery approaches.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COVID-19; RNA-dependent RNA polymerase; molecular docking; virtual screening; DFT; flavonoids. |
| Divisions: | PSG College of Arts and Science > Department of Chemistry PSG College of Arts and Science > Department of Biotechnology |
| Depositing User: | Dr. B Sivakumar |
| Date Deposited: | 31 Oct 2025 07:00 |
| Last Modified: | 31 Oct 2025 07:00 |
| URI: | https://ir.psgcas.ac.in/id/eprint/2487 |
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