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?:abstract
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Objective: COVID-19 caused by novel SARS-coronavirus 2 belonging to family Coronaviridae, is a global public health emergency infecting many people all around the world, especially in India with more than 2,98,000 cases Hence there is a need for a novel drug that counters SARS-CoV2 is the prime requirement at this time Methods: The present study aimed to assess bioactive compounds found in Azadirachta indica as a potential inhibitor of COVID-19 Mpr °(6Y2E, 6LU7, and 2GTB) by Autodock 4 2, with the Lamarckian Genetic Algorithm COVID-19 Mpr ° was docked with thirteen bioactive compounds, and docking was analyzed by Autodock 4 2 and Pymol Nelfinavir and Saquinavir were used as positive standards for comparison Results: Azadirachtanin, Azadirachtol, and Salannolide, were left out because of the violation of Lipinski’s rule The binding energies obtained from the docking of 6Y2E with a native ligand, Azadiradione, Beta-sitosterol, Epiazadiradione, Epoxyazadiradione, Kaempferol, Meldenin, Myricetin, Nimbaflavone, Nimbinene, Nimbione, Nimbocinolide, Quercitrin, Vepnin, Saquinavir, and Nelfinavir were-7 32,-6 63,-6 69,-7 52,-5 27,-4 54,-6 07,-4 19,-5 02,-5 58,-6 23,-4 71, -3 72,-6 4,-7 14 and-4 67 kcal/mol respectively The binding energies obtained from the docking of 6LU7 with the native ligand, Azadiradione, Nimbione, Vepnin, and Saquinavir were-6 14,-6 48,-6 79 and-6 49 kcal/mol correspondingly The binding energies obtained from the docking of 2GTB with the native ligand, Azadiradione, Epiazadiradione, Epoxyazadiradione, Kaempferol, Meldenin, Myricetin, Nimbaflavone, Nimbione, Nimbocinolide, Quercitrin, Vepnin, Saquinavir, and Nelfinavir were-6 96,-7 13,-6 69,-5 22,-6 44,-5 06,-5 93,-6 66,-5 3,-5 63,-7 11,-6 89 and-5 42kcal/mol, respectively Conclusion: Azadiradione, Epiazadiradione, Nimbione, and Vepnin seemed to have the greatest potential to act as COVID-19 protease inhibitors However, further research is necessary to explore their prospective medicinal use in vitro and in vivo conditions
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