ArticleFrontiers in microbiology2023
Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an
Article in Frontiers in microbiology, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed, 35 citations in OpenAlex.
- West Nile virus: epidemiology, prevention, clinical features, diagnosis, treatment, and open research questions.Annals of medicine · 2026Review
- Cracking ERα Y537S Resistance: Explainable Machine Learning-Guided Discovery and Molecular Dynamics Validation of Stable Candidate Ligands.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Computational approaches for flavivirus drug discovery: targeting structural and non-structural proteins.RSC medicinal chemistry · 2026Review
- Machine Learning-Driven Discovery of Novel HER2 Inhibitors Through Integrated Virtual Screening and Molecular Dynamics Simulations.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Insight into cytotoxic and molecular mechanisms of bee venom and its nanoemulsion against West Nile virus in vitro.Scientific reports · 2026Article
- In Silico Identification of Potential Biomarker-Binding Proteins for Noninvasive Diagnosis of Buruli Ulcer Disease.Bioinformatics and biology insights · 2026Article
- Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study.PloS one · 2026Article
- Article
- Virtual reality and cheminformatics-driven discovery of a potential broad-spectrum natural antagonist against flaviviral methyltransferases and its cytotoxicity evaluation.Journal of computer-aided molecular design · 2025Article
- Decoding GuaB: Machine Learning-Powered Discovery of Enzyme Inhibitors Against the SuperbugPharmaceuticals (Basel, Switzerland) · 2025Article
- Identification and in silico evaluation of natural compounds from Annona muricata (soursop) leaves for colon cancer treatment.Scientific reports · 2025Article
- West Nile Virus in a changing climate: epidemiology, pathology, advances in diagnosis and treatment, vaccine designing and control strategies, emerging public health challenges - a comprehensive review.Emerging microbes & infections · 2025Review
- Exploring Novel Inhibitory Compounds Against Phosphatase Gamma 2: A Therapeutic Target for Male Contraceptives.Current issues in molecular biology · 2025Article
- Integrating Multi-Domain Approach for Identification of Neo Anti-DHPS Inhibitors Against PathogenicBiology · 2025Article
- Caffeine and sclareol take the edge off the sedative effects of linalool, possibly through the GABAA interaction pathway: molecular insights through in vivo and in silico studies.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
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- Article
- From sea to cure: Discovery of marine-derived therapeutics against Fusarium solani in shrimps for enhancing aquaculture sustainability.PloS one · 2025Article
- Immunoinformatic strategy for developing multi-epitope subunit vaccine against Helicobacter pylori.PloS one · 2025Article
- Polydatin inhibits histone deacetylase 1 and shows an anti-angiogenic action in head and neck squamous cell carcinoma.Medical oncology (Northwood, London, England) · 2024Article
Corrections and comments
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Authors and funding
14 authors at 12 institutions in 7 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Mosquitoes are the primary vector for West Nile virus, a flavivirus. The virus's ability to infiltrate and establish itself in increasing numbers of nations has made it a persistent threat to public health worldwide. Despite the widespread occurrence of this potentially fatal disease, no effective treatment options are currently on the market. As a result, there is an immediate need for the research and development of novel pharmaceuticals. To begin, molecular docking was performed on two possible West Nile virus target proteins using a panel of twelve natural chemicals, including Apigenin, Resveratrol, Hesperetin, Fungisterol, Lucidone, Ganoderic acid, Curcumin, Kaempferol, Cholic acid, Chlorogenic acid, Pinocembrin, and Sanguinarine. West Nile virus methyltransferase (PDB ID: 2OY0) binding affinities varied from -7.4 to -8.3 kcal/mol, whereas West Nile virus envelope glycoprotein affinities ranged from -6.2 to -8.1 kcal/mol (PDB ID: 2I69). Second, substances with larger molecular weights are less likely to be unhappy with the Lipinski rule. Hence, additional research was carried out without regard to molecular weight. In addition, compounds 01, 02, 03, 05, 06, 07, 08, 09, 10 and 11 are more soluble in water than compound 04 is. Besides, based on maximum binding affinity, best three compounds (Apigenin, Curcumin, and Ganoderic Acid) has been carried out molecular dynamic simulation (MDs) at 100 ns to determine their stability. The MDs data is also reported that these mentioned molecules are highly stable. Finally, advanced principal component analysis (PCA), dynamics cross-correlation matrices (DCCM) analysis, binding free energy and dynamic cross correlation matrix (DCCM) theoretical study is also included to established mentioned phytochemical as a potential drug candidate. Research has indicated that the aforementioned natural substances may be an effective tool in the battle against the dangerous West Nile virus. This study aims to locate a bioactive natural component that might be used as a pharmaceutical.
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