TY  - JOUR
IS  - 1
Y1  - 2026/01//
N2  - 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.
AV  - public
TI  - In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus
UR  - http://doi.org/10.1007/S40203-025-00539-7
SN  - 2193-9616
ID  - uninimx26965
KW  - Human metapneumovirus ˇ Antivirals ˇ Drug discovery ˇ In-silico ˇ Molecular docking ˇ Dynamic
simulation ˇ Pharmacokinetics ˇ ADME-Tox
VL  - 14
JF  - In Silico Pharmacology
A1  - Rahaman, Hasan Huzayfa
A1  - Khan, Afsana
A1  - Sharif, Nadim
A1  - Ahmed, Wasifuddin
A1  - Sharif, Nazmul
A1  - Majumder, Rista
A1  - Aparicio Obregón, Silvia
A1  - Calderón Iglesias, Rubén
A1  - De la Torre Díez, Isabel
A1  - Dey, Shuvra Kanti
ER  -