%0 Journal Article
%@ 2193-9616
%A Rahaman, Hasan Huzayfa
%A Khan, Afsana
%A Sharif, Nadim
%A Ahmed, Wasifuddin
%A Sharif, Nazmul
%A Majumder, Rista
%A Aparicio Obregón, Silvia
%A Calderón Iglesias, Rubén
%A De la Torre Díez, Isabel
%A Dey, Shuvra Kanti
%D 2026
%F uninipr:26965
%J In Silico Pharmacology
%K Human metapneumovirus · Antivirals · Drug discovery · In-silico · Molecular docking · Dynamic simulation · Pharmacokinetics · ADME-Tox
%N 1
%T In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus
%U http://repositorio.unib.org/id/eprint/26965/
%V 14
%X 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.