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Identifying potential compounds from Bacopa monnieri(brahmi)against coxsackievirus A16 RdRp targeting HFM disease(tomato flu)

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Medicine in Novel Technology and Devices 2023年第4期20卷 87-104页

作者： Parveen Punia Arun Prajapati Priyasha Maitra Avinash Mishra Pt.Neki Ram Sharma Government College RohtakHaryana124001India growdea technologies pvt.ltd. Gurugram.Haryana122004India

Hand,foot,and mouth disease(HFMD),primarily instigated by Coxsackievirus A16(CVA16),poses a serious health concern,necessitating effective therapeutic *** RNA-dependent RNA polymerase(RdRp)of CVA16 emerges as a promising drug target for HFMD *** study presents an in-silico pipeline for the identification of potential RdRp inhibitors against CVA16.A library of 91 natural compounds derived from Bacopa monnieri(brahmi)was virtually screened against the CVA16 ***,Bacobitacin D emerged as a promising hit molecule,forming 8 hydrogen bonds including key catalytic site residues(Asp^(238)and Asp^(329))within the RdRp active ***,molecular dynamics(MD)simulations and MM/GBSA binding free energy calculations was applied on the top three hits that were selected based on exhaustive docking scores(≤-9.55 kcal/mol).Bacobitacin D exhibited sustainable stability,as evidenced by minimal deviation(RMSD=0.75±0.02 nm)during a 100 ns MD ***,Bacopaside IV exhibited the lowestΔGTOTAL binding free energy(-23.70 kcal/mol),while Bacobitacin D displayed a comparableΔGTOTAL of19.14 kcal/*** interpretation of the most populated cluster derived from MD simulations showed direct interactions of Bacobitacin D with pivotal catalytic residues,including Asp^(238)and Ser^(289).This comprehensive study confirmed Bacobitacin D as a potent inhibitor of CVA16 RdRp,offering a potential avenue for therapeutic intervention against *** validation is required to confirm the inhibitory action of Bacobitacin D against HFMD.

关键词： RNA-Dependent RNA polymerase Hand Foot And mouth disease Coxsackievirus Molecular dynamics simulation Molecular mechanics with generalized born andsurface area solvation binding free energy Virtual screening

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