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

Article Subjects > Biomedicine <http://repositorio.unib.org/view/subjects/uneat=5Fbm.html> Europe University of Atlantic > Research > Scientific Production <http://repositorio.unib.org/view/divisions/uneatlantico=5Fproduccion=5Fcientifica.html>
Ibero-american International University > Research > Scientific Production <http://repositorio.unib.org/view/divisions/uninimx=5Fproduccion=5Fcientifica.html>
Ibero-american International University > Research > Articles and Books <http://repositorio.unib.org/view/divisions/uninipr=5Fproduccion=5Fcientifica.html>
University of La Romana > Research > Scientific Production <http://repositorio.unib.org/view/divisions/uniromana=5Fproduccion=5Fcientifica.html> Open English 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. metadata Rahaman, Hasan Huzayfa; Khan, Afsana; Sharif, Nadim; Ahmed, Wasifuddin; Sharif, Nazmul; Majumder, Rista; Aparicio Obregón, Silvia; Calderón Iglesias, Rubén; De la Torre Díez, Isabel and Dey, Shuvra Kanti mail UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, silvia.aparicio@uneatlantico.es, ruben.calderon@uneatlantico.es, UNSPECIFIED, UNSPECIFIED <http://repositorio.unib.org/id/eprint/26965/1/s40203-025-00539-7.pdf> (2026) In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus. In Silico Pharmacology, 14 (1). ISSN 2193-9616