A Drug Repurposing Approach to Identify Therapeutics by Screening Pathogen Box Exploiting SARS-CoV-2 Main Protease
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Title |
A Drug Repurposing Approach to Identify Therapeutics by Screening Pathogen Box Exploiting SARS-CoV-2 Main Protease
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Creator |
Tyagi R, Paul A, Raj VS, Ojha KK, Kumar S*, Panda AK, Chaurasia A, Yadav MK
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Subject |
ADMET; COVID-19; molecular docking; molecular dynamics simulations; virtual screening
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Description |
Not Available
Coronavirus disease-19 (COVID-19) is caused by severe acute respiratory syndrome coronavirus -2 (SARS-CoV-2) and is responsible for a higher degree of morbidity and mortality worldwide. There is a smaller number of approved therapeutics available to target the SARS-CoV-2 virus, and the virus is evolving at a fast pace. So, there is a continuous need for new therapeutics to combat COVID-19. The main protease (Mpro ) enzyme of SARS-CoV-2 is essential for replication and transcription of the viral genome, thus could be a potent target for the treatment of COVID-19. In the present study, we performed an in-silico screening analysis of 400 diverse bioactive inhibitors with proven antibacterial and antiviral properties against Mpro drug target. Ten compounds showed a higher binding affinity for Mpro than the reference compound (N3), with desired physicochemical properties. Furthermore, in-depth docking and superimposition revealed that three compounds (MMV1782211, MMV1782220, and MMV1578574) are actively interacting with the catalytic domain of Mpro . In addition, the molecular dynamics simulation study showed a solid and stable interaction of MMV178221-Mpro complex compared to the other two molecules (MMV1782220, and MMV1578574). In line with this observation, MM/PBSA free energy calculation also demonstrated the highest binding free energy of -115.8 kJ/mol for MMV178221-Mpro compound. In conclusion, the present in silico analysis revealed MMV1782211 as a possible and potent molecule to target the Mpro and must be explored in vitro and in vivo to combat the COVID-19. Department of Biotechnology, Govt. of India for BIC project grant (BT/PR40161/BTIS/137/ 32/2021). |
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Date |
2023-04-27T03:19:38Z
2023-04-27T03:19:38Z 2023-01-19 |
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Type |
Research Paper
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Identifier |
Not Available
1612-1880 http://krishi.icar.gov.in/jspui/handle/123456789/76883 |
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Language |
English
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Relation |
Not Available;
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Publisher |
Wiley
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