ArticlePloS one2025
Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach.
Article in PloS one, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Prevalence and antibiotic resistance pattern of Staphylococcus spp. isolated from acne, and disrupting their antimicrobial resistance: unveiling the potential of Ganoderma lucidum extract.Journal, genetic engineering & biotechnology · 2026Article
- Computational identification and characterization of high-risk human KRAS nsSNPs: Impacting structure, ligand binding, and cancer prognosis.Journal, genetic engineering & biotechnology · 2026Article
- Computational identification of Ginkgo biloba phytochemicals as dual inhibitors of herpes simplex virus type 1 glycoproteins gB and gD targeting its entry and Alzheimer's disease pathogenesis.Journal, genetic engineering & biotechnology · 2026Article
- Exploring the neuroprotective, antioxidant, and anti-amyloid effects of Ganoderma lucidum compounds in Alzheimer's disease: insights from experimental and computational approaches.Journal, genetic engineering & biotechnology · 2026Article
- Modeling the Effects of Single Nucleotide Polymorphisms (SNPs) on the Structure and Function of the HumanHuman mutation · 2026Article
- Article
- Novel Pyrazoline Derivatives as Therapeutic Candidate for Alzheimer's Disease: An Integrated Network Pharmacology and 3D-QSAR Modelling.Bioinformatics and biology insights · 2026Article
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Abstract
One of the most crucial respiratory pathogens in the world, namely human metapneumovirus (HMPV), causes acute upper and lower respiratory tract infection. The HMPV Fusion (F) protein is a vital element for viral entry and is the sole target of neutralizing antibodies, making it a prime target for drug and vaccine development. Targeting the Fusion (F) protein of HMPV for inhibition has emerged as a potential therapeutic strategy, particularly in respiratory infection treatment. We aimed to identify potential inhibitors against HMPV F protein by molecular docking and molecular dynamics study. Through molecular docking, we were able to identify 16 lead compounds derived from Dolichos lablab (DL). These compounds exhibited robust binding affinities with the HMPV F protein, with better docking scores compared to the ribavirin inhibitor as a control with a -6.7 kcal/mol docking score. Among these top-ranked compounds, Brassinolide (CID_115196), Quercetin (CID_5280343), and 2'-Hydroxygenistein (CID_5282074) demonstrated favorable molecular, pharmacokinetics, and drug-like properties, promising biological activities, and acceptable toxicity profiles. Furthermore, Brassinolide, Quercetin, and 2'-Hydroxygenistein were found to be promising drug inhibitors with the greatest binding stability against the HMPV F protein compared to the ribavirin inhibitor, which is validated by the highest protein-ligand interactions and lowest Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), and Radius of Gyration (Rg) values using 100 ns molecular dynamic simulation. Our study provides valuable insights into the therapeutic potential of DL compounds as potential or hypothetical inhibitors for HMPV F protein having three promising candidates- Brassinolide, Quercetin, and 2'-Hydroxygenistein. These results warrant further validation through detailed in vitro and in vivo investigations.
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