@article{uninimx26965,
          number = {1},
           title = {In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus},
          volume = {14},
            year = {2026},
          author = {Hasan Huzayfa Rahaman and Afsana Khan and Nadim Sharif and Wasifuddin Ahmed and Nazmul Sharif and Rista Majumder and Silvia Aparicio Obreg{\'o}n and Rub{\'e}n Calder{\'o}n Iglesias and Isabel De la Torre D{\'i}ez and Shuvra Kanti Dey},
           month = {Enero},
         journal = {In Silico Pharmacology},
             url = {http://repositorio.unini.edu.mx/id/eprint/26965/},
        keywords = {Human metapneumovirus ? Antivirals ? Drug discovery ? In-silico ? Molecular docking ? Dynamic
simulation ? Pharmacokinetics ? ADME-Tox},
        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 analyses confirmed that the protein-ligand docked complexes exhibited acceptable stability compared to two standard antiviral drugs. Additionally, these four compounds yielded satisfactory outcomes in bioavailability, drug-likeness, and ADME-Tox (absorption, distribution, metabolism, excretion, and toxicity) and STopTox analyses. This study highlights the potential of apigenin and xanthoangelol E as an initial antiviral candidate, underscoring the necessity for wet-lab evaluation, preclinical and clinical trials against human metapneumovirus infection.}
}