ArticleScientific reports2024
Protracted molecular dynamics and secondary structure introspection to identify dual-target inhibitors of Nipah virus exerting approved small molecules repurposing.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed, 32 citations in OpenAlex.
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- An in silico approach to peptide-based dual-receptor targeting for IL13RA2 and VEGFR-2 extracellular domain.Journal of molecular modeling · 2026Article
- Histidine Focused Covalent Inhibitors Targeting Acetylcholinesterase: A Computational Pipeline for Multisite Therapeutic Discovery in Alzheimer's Disease.ACS chemical neuroscience · 2025Article
- In silico investigation of Toxicodendron succedaneum phytochemicals as extracellular signal-regulated kinase 2 inhibitors for non-small cell lung cancer therapy.Medical oncology (Northwood, London, England) · 2025Article
- A deep learning and molecular modeling approach to repurposing Cangrelor as a potential inhibitor of Nipah virus.Scientific reports · 2025Article
- Adenocarpine, Marmesin, and Lycocernuine from Ficus benjamina as Promising Inhibitors of Aldose Reductase in Diabetes: A Bioinformatics-Guided Approach.Applied biochemistry and biotechnology · 2025Article
- Comprehensive pharmacokinetic profiling and molecular docking analysis of natural bioactive compounds targeting oncogenic biomarkers in breast cancer.Scientific reports · 2025Article
- Structure-Based Virtual Screening of Potential Inhibitors Targeting the Prolyl-tRNA Synthetase (PRS) inMolecules (Basel, Switzerland) · 2025Article
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- Structure-based molecular screening and dynamic simulation of phytocompounds targeting VEGFR-2: a novel therapeutic approach for papillary thyroid carcinoma.Frontiers in pharmacology · 2025Article
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- InBiochemistry and biophysics reports · 2024Article
- QSAR, ADMET, molecular docking, and dynamics studies of 1,2,4-triazine-3(2H)-one derivatives as tubulin inhibitors for breast cancer therapy.Scientific reports · 2024Article
- Phytochemical profiling andFrontiers in chemistry · 2024Article
- Structure-based virtual screening of Trachyspermum ammi metabolites targeting acetylcholinesterase for Alzheimer's disease treatment.PloS one · 2024Article
- Computational identification ofFrontiers in pharmacology · 2024Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Nipah virus (NiV), with its significantly higher mortality rate compared to COVID-19, presents a looming threat as a potential next pandemic, particularly if constant mutations of NiV increase its transmissibility and transmission. Considering the importance of preventing the facilitation of the virus entry into host cells averting the process of assembly forming the viral envelope, and encapsulating the nucleocapsid, it is crucial to take the Nipah attachment glycoprotein-human ephrin-B2 and matrix protein as dual targets. Repurposing approved small molecules in drug development is a strategic choice, as it leverages molecules with known safety profiles, accelerating the path to finding effective treatments against NiV. The approved small molecules from DrugBank were used for repurposing and were subjected to extra precision docking followed by absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling. The 4 best molecules were selected for 500 ns molecular dynamics (MD) simulation followed by Molecular mechanics with generalized Born and surface area solvation (MM-GBSA). Further, the free energy landscape, the principal component analysis followed by the defined secondary structure of proteins analysis were introspected. The inclusive analysis proposed that Iotrolan (DB09487) and Iodixanol (DB01249) are effective dual inhibitors, while Rutin (DB01698) and Lactitol (DB12942) were found to actively target the matrix protein only.
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