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• W4367836571 abstract "Abstract The most promising drug target to treat hand, foot, and mouth disease (HFMD) caused by coxsackievirus (CVA16) is RNA-dependent RNA polymerase (RdRp). This study offered an in-silico pipeline to identify possible RdRp inhibitors against CVA16 RdRp. Here, 91 natural compounds derived from Bacopa monnieri (brahmi) were virtually screened against the RdRp of CVA16. Bacobitacin D, a hit screened in this study, exhibited eight hydrogen bonds with RdRp targeting catalytic site residues (Asp 238 and Asp 329 ). Later, the molecular dynamics (MD) simulation and MM/GBSA binding free energy calculations were performed with the top three hits selected on the exhaustive docking score (≤ -9.55 kcal/mole). Bacobitacin D showed the minimum fluctuation (< RMSD > = 0.75 nm, standard deviation = 0.02) over the 100 ns MD simulation time. However, the ΔG TOTAL binding free energy of Bacopaside IV was the lowest with − 23.70 kcal/mole while Bacobitacin D showed comparable ΔG TOTAL with − 19.14 kcal/mole. Later, the middle structures of the most populated cluster obtained from MD simulation were studied for the interaction. Bacobitacin D showed direct interaction with the catalytic residues (Asp 238 and Ser 289 ). This study proposed Bacobitacin D as active inhibitor against RdRp of CVA16 that need to be validated in an experiment to ascertain its inhibitory action." @default.
• W4367836571 created "2023-05-04" @default.
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• W4367836571 date "2023-05-03" @default.
• W4367836571 modified "2023-09-30" @default.
• W4367836571 title "Identifying potential compounds from Bacopa monnieri (brahmi) against Coxsackievirus A16 RdRp targeting HFM disease (tomato flu)" @default.
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• W4367836571 doi "https://doi.org/10.21203/rs.3.rs-2858148/v1" @default.
• W4367836571 hasPublicationYear "2023" @default.
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