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

Rahaman, Hasan Huzayfa and Khan, Afsana and Sharif, Nadim and Ahmed, Wasifuddin and Sharif, Nazmul and Majumder, Rista and Aparicio Obregón, Silvia and Calderón Iglesias, Rubén and De la Torre Díez, Isabel and Dey, Shuvra Kanti UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, UNSPECIFIED, silvia.aparicio@uneatlantico.es, ruben.calderon@uneatlantico.es, UNSPECIFIED, UNSPECIFIED (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

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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.

Item Type:	Article
Uncontrolled Keywords:	Human metapneumovirus · Antivirals · Drug discovery · In-silico · Molecular docking · Dynamic simulation · Pharmacokinetics · ADME-Tox
Subjects:	Subjects > Biomedicine
Divisions:	Europe University of Atlantic > Research > Scientific Production Ibero-american International University > Research > Scientific Production Ibero-american International University > Research > Scientific Production University of La Romana > Research > Scientific Production
Depositing User:	Sr Bibliotecario
Date Deposited:	29 Jan 2026 09:41
Last Modified:	29 Jan 2026 09:41
URI:	http://repositorio.funiber.org/id/eprint/26965

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