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• W4313487141 abstract "Abstract SARS-CoV-2 is one of the deadly outbreaks in the present era and still showing its presence around the globe. Researchers have demonstrated various vaccines till now which may provide only protection but the cure is not possible after infection and we are seeking for efficient therapeutic leads to cure this infectious disease. In the current work, we investigated the main protease (Mpro) protein in SARS-CoV-2 which is crucial during viral particle formation and further, proposed five compounds of plant origin with the therapeutic potential. The 1000 compounds were screened from various plant-based resources and further physiochemical characterization and assessment of drug likeliness of phytocompounds were performed using SwissADME. Eventually, we screened 95 compounds out of 1000 molecules based on docking analysis using AutoDock Vina. Five compounds were selected having the highest affinity for Mpro, followed by the analysis of interaction using molecular dynamic (MD) simulation. Docking and MD simulation studies elucidated the promising stable interaction of selected 5 ligands with Mpro. During MD simulation of 100ns, Abacopterin F showed the lowest binding energy (-37.13 kCal/mol) with the highest affinity towards Mpro and this compound may be proposed as lead molecule for further investigation which interact and modulate the activity of the Mpro required for viral particle formation. However, in-vitro and in-vivo experimental validation would be needed to process the selected phytomolecules as a therapeutic lead against SARS-CoV-2." @default.
• W4313487141 created "2023-01-06" @default.
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• W4313487141 date "2023-01-04" @default.
• W4313487141 modified "2023-09-26" @default.
• W4313487141 title "Compounds of natural origin as anti-protease in SARS-CoV-2 using combinatory In silico approaches" @default.
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• W4313487141 doi "https://doi.org/10.21203/rs.3.rs-2439407/v1" @default.
• W4313487141 hasPublicationYear "2023" @default.
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