relation: http://repositorio.unini.edu.mx/id/eprint/26965/ canonical: http://repositorio.unini.edu.mx/id/eprint/26965/ title: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus creator: Rahaman, Hasan Huzayfa creator: Khan, Afsana creator: Sharif, Nadim creator: Ahmed, Wasifuddin creator: Sharif, Nazmul creator: Majumder, Rista creator: Aparicio Obregón, Silvia creator: Calderón Iglesias, Rubén creator: De la Torre Díez, Isabel creator: Dey, Shuvra Kanti subject: Biomedicina description: 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. date: 2026-01 type: Artículo type: PeerReviewed format: text language: en rights: cc_by_nc_nd_4 identifier: http://repositorio.unini.edu.mx/id/eprint/26965/1/s40203-025-00539-7.pdf identifier: Artículo Materias > Biomedicina Universidad Europea del Atlántico > Investigación > Producción Científica Universidad Internacional Iberoamericana México > Investigación > Artículos y libros Universidad Internacional Iberoamericana Puerto Rico > Investigación > Producción Científica Universidad de La Romana > Investigación > Producción Científica Abierto Inglés 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 y Dey, Shuvra Kanti mail SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, silvia.aparicio@uneatlantico.es, ruben.calderon@uneatlantico.es, SIN ESPECIFICAR, SIN ESPECIFICAR (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 relation: http://doi.org/10.1007/S40203-025-00539-7 relation: doi:10.1007/S40203-025-00539-7 language: en