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Vol. 34 No. 9 (2022): Vol 34 Issue 9

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Development of Potent SARS-CoV 3CL Protease Inhibitors: In silico Analogues Designing of Darunavir, Molecular Modelling and Molecular Dynamic Simulation

https://doi.org/10.14233/ajchem.2022.23858
Mahwish Akhtar
Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Dow College of Pharmacy, Dow University of Health Sciences, Karachi, Pakistan
Noor Jahan
Department of Pharmacology, Faculty of Pharmaceutical Sciences, Dow College of Pharmacy, Dow University of Health Sciences, Karachi, Pakistan
Muhammad Imran
Department of Pharmacy, Iqra University, Karachi, Pakistan
Salman Ashfaq Ahmad
Department of Pharmacy, Iqra University, Karachi, Pakistan
Sara Naqvi
Department of Pharmacy, Iqra University, Karachi, Pakistan
Syed Muhammad Huzaifa Shah
Medical College, Ziauddin University, Karachi, Pakistan

Corresponding Author(s) : Muhammad Imran

muhammad.imran2409@gmail.com

Asian Journal of Chemistry, Vol. 34 No. 9 (2022): Vol 34 Issue 9

Abstract

COVID pandemic initiated in early 2019 and the origin from where it initiated was Wuhan city of China. It changed the whole world. A huge population died due to COVID-19 in spite of taking precautions. New treatments and vaccines are introduced for the treatment and prevention. Among successful treatments, antivirals were found effective against COVID-19. But there is a need to find derivatives, which could be more effective for the treatment of COVID-19. The current research is focused on computational studies on one of the antiviral, darunavir. A computational strategy, molecular docking and molecular dynamic simulation techniques is presented to discover the potent analogues of darunavir for inhibiting protease 3CLpro of SARS-CoV2. The newly discovered X-ray structure (PDB ID: 6LU7) was selected for docking study and generated analogues were docked. The docking results showed that the compounds were bound in the active site of receptor with good binding affinity. It was concluded that compounds D8 and D15 were have good binding affinity value of -9.85 and -8.95 kcal/mol, respectively and these compounds were selected for molecular dynamic simulation (MDS) study to check their stability in pocket of receptor.

Keywords

COVID-19 Darunavir Computational strategy Molecular docking
Akhtar, M., Jahan, N., Imran, M., Ashfaq Ahmad, S., Naqvi, S., & Muhammad Huzaifa Shah, S. (2022). Development of Potent SARS-CoV 3CL Protease Inhibitors: In silico Analogues Designing of Darunavir, Molecular Modelling and Molecular Dynamic Simulation. Asian Journal of Chemistry, 34(9), 2343–2350. https://doi.org/10.14233/ajchem.2022.23858
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