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Identification of novel inhibitors of SARS-CoV-2 Mpro from NCI database by drug repurposing approach



The global spread of SARS-CoV-2 and the mortality it has caused have prompted the research organization to develop novel medications to fight against COVID-19. The main protease (Mpro) of SARS-CoV-2 is crucial to the virus's replication and propagation in host cells. Therefore, it is a promising therapeutic target.



There are officially no certified specific drugs or available interventions for COVID-19 infection. Repurposing standard pharmaceutical drugs for COVID-19 intervention is a promising way of identifying potent therapeutic candidates quickly.



All NCI (National Cancer Institute) database compounds, COVID-19Mpro, and the reference ligand were prepared, and the Docking, ADMET, and MMGBSA analysis were carried out using Maestro (Schrödinger Suite).



The study indicates that after screening NCI molecules (265,242) against COVID-19Mpro. Compounds NCI19775, NCI226834, NCI115535, NCI270893, NCI89644, NCI332542, NCI617217, NCI43927, NCI67474, NCI250293, NCI59266, fit in the active site of the COVID-19 Mpro and shown tight interaction than the Reference ligand X77. The docking score of these NCI compounds is also high than X77. As a result, these compounds could be promising Anti COVID Mpro agents. NCI19775 (6,6-bis(benzylthio)hexane-1,2,3,4,5-pentaol) was shown to be a more potent inhibitor of COVID-19 main protease, and the outcomes also exhibit the potential for NCI compounds to interact with COVID Mpro.



Our computational strategy identified promising and efficacious SARS-CoV-2 inhibitors that could be investigated further in clinical trials.
