%R doi:10.1007/S40203-025-00539-7
%L uninipr26965
%D 2026
%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.
%A Hasan Huzayfa Rahaman
%A Afsana Khan
%A Nadim Sharif
%A Wasifuddin Ahmed
%A Nazmul Sharif
%A Rista Majumder
%A Silvia Aparicio Obregón
%A Rubén Calderón Iglesias
%A Isabel De la Torre Díez
%A Shuvra Kanti Dey
%K Human metapneumovirus · Antivirals · Drug discovery · In-silico · Molecular docking · Dynamic
simulation · Pharmacokinetics · ADME-Tox
%T In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus
%N 1
%V 14
%J In Silico Pharmacology