Unlocking antiviral potentials of traditional plants: A multi-method computational study against human metapneumovirus (HMPV)

Background

Human metapneumovirus (HMPV) is a major cause of respiratory infections, especially in vulnerable populations. The absence of targeted antiviral therapies necessitates the exploration of novel drug candidates. Traditional medicinal plants offer a reservoir of bioactive compounds with potential antiviral properties. This study employs a multi-method computational approach to assess the antiviral potential of phytochemicals against HMPV.

Methods

A comprehensive in silico framework was employed, including virtual screening, molecular docking, molecular dynamics (MD) simulations, density functional theory (DFT) calculations, pharmacophore modeling, and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiling. Key bioactive compounds were evaluated for their binding affinity, stability, and pharmacokinetic properties.

Results

Among the analyzed phytochemicals, Glycyrrhizin exhibited the highest binding affinity (-65.4 kcal/mol) with strong hydrogen bonding and remarkable dynamic stability (RMSD 1.3 Å). Withaferin A (-63.7 kcal/mol) also demonstrated high pharmacokinetic potential. DFT analyses confirmed their favorable electronic properties, and ADMET profiling validated their drug-like characteristics. These findings highlight the promise of natural compounds as potential HMPV inhibitors.

Conclusions

This study underscores the potential of traditional phytochemicals in antiviral drug discovery. The integration of computational techniques accelerates lead identification and optimization. Further in vitro and in vivo validations are essential to confirm these findings and facilitate clinical translation.