Journal
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
Volume 99, Issue 9, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jics.2022.100662
Keywords
Hepatitis B capsid Protein; Mutation; DFT study; Molecular docking; MD simulation
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This study screened twenty-nine phytochemicals and identified ten potential candidates as anti-hepatitis B virus agents. Simulation studies were conducted to analyze the properties of hepatitis B virus capsid protein, revealing a decrease in flexibility in mutant proteins.
Hepatitis B virus (HBV) is an enveloped hepatotropic virus responsible for nucleic acids replication. It causes chronic infection. Depending on the strain, mutations in the core protein of chronic hepatitis B virus (HBV) infections occur. Medicinal plants, the backbone of traditional medicine, are a potential source of lead molecules in drug discovery due to extensive pharmacological studies. In this study, we have screened twenty-nine phytochemicals. The ADME and drug-likeness of these phytochemicals were investigated. After screening, the binding affinity of ten phytochemicals was studied through molecular docking. Simulation studies were carried out for 100 ns to analyze the properties of RMSD, Rg, RMSF, average hydrogen bond number and SASA of hepatitis B virus capsid protein. As per the docking results phyllanthosterol, may be used as a potential inhibitors against HBV. The simulations findings revealed that, in case of mutant protein, the flexibility nature decreases as compared to wildtype protein. Our results may provide useful information for drug design and to lead the identification of novel inhibitor for hepatotropic viral infection.
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