In silico docking and molecular dynamics simulation analysis of phytochemicals targeting human metapneumovirus fusion protein.

Authors

Amna Syeda, Rafat Ali, Md Amjad Beg

Published in

In silico pharmacology. Volume 14. Issue 2. Pages 206. Epub Jul 31, 2026.

Abstract

Human Metapneumovirus (HMPV) continues to be a major cause of respiratory infections around the world, despite the availability of many treatment options and the existence of effective vaccines against other respiratory viruses such as influenza and parainfluenza virus. Since the virus poses a significant public health threat, yet there are no approved antiviral medications or vaccines against it, an effective therapy is still needed. This work aimed to find natural phytochemical inhibitors for HMPV fusion (F) glycoprotein by using a structure-based in silico drug discovery approach. As the protein has an important role in viral attachment to cells and membrane fusion, the choice of HMPV F glycoprotein as a drug target seemed to be appropriate. Compounds from the Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT) 2.0 database were screened by performing molecular docking analysis of their interactions and binding affinities towards the HMPV F protein. The top-ranking molecules were further analyzed by conducting 300-nanosecond molecular dynamics simulations in order to obtain insights into complex stabilities, flexibilities, and conformations. Several phytochemicals showed promising docking results and contributed to structural stabilization of the target protein, especially its heptad repeat and fusion loops regions responsible for membrane fusion. These findings support their potential as fusion inhibitors and offer a promising foundation for future experimental validation and antiviral drug development.
Human Metapneumovirus (HMPV) causes serious respiratory illness, yet no vaccines or antivirals exist. Using computer-based screening, we tested natural compounds from the IMPPAT 2.0 database against the virus's fusion (F) protein. Several phytochemicals showed stable binding, especially at key functional regions, suggesting they could block viral entry. These results highlight promising natural candidates for future HMPV drug development.
The online version contains supplementary material available at 10.1007/s40203-026-00716-2.

PMID:
42542672
Bibliographic data and abstract were imported from PubMed on 02 Aug 2026.

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