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primary topic: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus

In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus
type: AcademicArticle
type: Article
abstract: 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.
date: 2026-01
volume: 14
issue: 1
is part of: In Silico Pharmacology
status: peerReviewed
status: published
author list: authors
type: EPrint
type: ArticleEPrint
is part of: repository
has document: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Texto)
has document: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Otro)
subject: Biomedicine

In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Texto)
type: Document
has file: s40203-025-00539-7.pdf
has part: s40203-025-00539-7.pdf

In Silico Pharmacology
type: Collection
issn: 21939616

Silvia Aparicio Obregón
type: Person
given name: Silvia
family name: Aparicio Obregón

Hasan Huzayfa Rahaman
type: Person
given name: Hasan Huzayfa
family name: Rahaman

Shuvra Kanti Dey
type: Person
given name: Shuvra Kanti
family name: Dey

Afsana Khan
type: Person
given name: Afsana
family name: Khan

Rista Majumder
type: Person
given name: Rista
family name: Majumder

Nazmul Sharif
type: Person
given name: Nazmul
family name: Sharif

Isabel De la Torre Díez
type: Person
given name: Isabel
family name: De la Torre Díez

Wasifuddin Ahmed
type: Person
given name: Wasifuddin
family name: Ahmed

Rubén Calderón Iglesias
type: Person
given name: Rubén
family name: Calderón Iglesias

Nadim Sharif
type: Person
given name: Nadim
family name: Sharif

In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Otro)
type: Document
is version of: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Texto)
is volatile version of: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Texto)
is index codes version of: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus (Texto)
has file: indexcodes.txt
has part: indexcodes.txt

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primary topic: In silico prediction, molecular docking and simulation of natural flavonoid apigenin and xanthoangelol E against human metapneumovirus

Biomedicine
type: Concept
preferred label: Biomedicina @es