In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus.

ABSTRACT: Human metapneumovirus (hMPV) is one of the potential pandemic pathogens, and it is a concern for elderly subjects and immunocompromised patients. There is no vaccine or specific antiviral available for hMPV. We conducted an in-silico study to predict initial antiviral candidates against human metapneumovirus. Our methodology included protein modeling, stability assessment, molecular docking, molecular simulation, analysis of non-covalent interactions, bioavailability, carcinogenicity, and pharmacokinetic profiling. We pinpointed four plant-derived bio-compounds as antiviral candidates. Among the compounds, apigenin showed the highest binding affinity, with values of - 8.0 kcal/mol for the hMPV-F protein and - 7.6 kcal/mol for the hMPV-N protein. Molecular dynamic simulations and further an

SUBMITTER: Rahaman HH 

PROVIDER: S-EPMC12847619 | biostudies-literature | 2026

REPOSITORIES: biostudies-literature