eprintid: 26965 rev_number: 8 eprint_status: archive userid: 2 dir: disk0/00/02/69/65 datestamp: 2026-01-29 23:30:12 lastmod: 2026-01-29 23:30:13 status_changed: 2026-01-29 23:30:12 type: article metadata_visibility: show creators_name: Rahaman, Hasan Huzayfa creators_name: Khan, Afsana creators_name: Sharif, Nadim creators_name: Ahmed, Wasifuddin creators_name: Sharif, Nazmul creators_name: Majumder, Rista creators_name: Aparicio Obregón, Silvia creators_name: Calderón Iglesias, Rubén creators_name: De la Torre Díez, Isabel creators_name: Dey, Shuvra Kanti creators_id: creators_id: creators_id: creators_id: creators_id: creators_id: creators_id: silvia.aparicio@uneatlantico.es creators_id: ruben.calderon@uneatlantico.es creators_id: creators_id: title: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus ispublished: pub subjects: uneat_bm divisions: uneatlantico_produccion_cientifica divisions: uninimx_produccion_cientifica divisions: uninipr_produccion_cientifica divisions: uniromana_produccion_cientifica full_text_status: public 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. date: 2026-01 publication: In Silico Pharmacology volume: 14 number: 1 id_number: doi:10.1007/S40203-025-00539-7 refereed: TRUE issn: 2193-9616 official_url: http://doi.org/10.1007/S40203-025-00539-7 access: open language: en citation: Artículo Materias > Biomedicina Universidad Europea del Atlántico > Investigación > Producción Científica Universidad Internacional Iberoamericana México > Investigación > Producción Científica Universidad Internacional Iberoamericana Puerto Rico > Investigación > Artículos y libros 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 document_url: http://repositorio.unib.org/id/eprint/26965/1/s40203-025-00539-7.pdf