ArticleJournal of pharmacy & bioallied sciences2025
Molecular Docking, Molecular Dynamics Simulation, and Pharmacophore-Based Virtual Screening Unveil Natural Compounds with TIM-3 Inhibitory Activity.
Article in Journal of pharmacy & bioallied sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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Who cites it
8 citing papers in PubMed.
- Design, Synthesis and Biological Evaluation of Novel Oleanolic Acid Derivatives as Potential Anti-Leukemic Agents.Life (Basel, Switzerland) · 2026Article
- Microbial Inulinases: Characterization, Properties, and Potential Contribution to Metabolic and Nutritional Health.Molecules (Basel, Switzerland) · 2026Review
- Structure-based virtual screening and molecular dynamics elucidate novel inhibitors of HIV-1 TAR RNA from enamine library.Scientific reports · 2026Article
- Designing a Novel Immunotoxin against Prostate Cancer based on PE40 Toxin: AnAvicenna journal of medical biotechnology · 2026Article
- Aegeline mitigates isoproterenol-induced myocardial infarction: insights from biochemical, histopathological, and in silico studies.Frontiers in cardiovascular medicine · 2026Article
- Hydrazonylthiazole Derivatives as Dual EGFR and ALR2 Inhibitors: Design, Synthesis, and Comprehensive In Vitro and In Silico Evaluation for Potential Anticancer Activity.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Single cell transcriptomic analysis reveals molecular mechanisms of chemoresistance and immune microenvironment remodeling in ovarian cancer.Discover oncology · 2025Article
- Molecular docking and dynamics in protein serine/threonine kinase drug discovery: advances, challenges, and future perspectives.Frontiers in pharmacology · 2025Review
Corrections and comments
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Authors and funding
13 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Introduction: The aberrant expression of T cell immunoglobulin mucin-3 (TIM-3) has been linked to adaptive immunotherapy resistance and poor prognosis. Targeting TIM-3 has gained popularity due to positive outcomes in preclinical settings. Materials and method: This research explored the Supernatural 3.0 database for potential TIM-3 inhibitors. A pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulations were conducted for 449,008 compounds. Compounds SN0085417 (-7.542 kcal/mol), SN0261906 (-7.036 kcal/mol), and SN0276180 (-6.871 kcal/mol) showed better docking scores. These compounds revealed remarkable hydrogen bonds and π-π stackings interactions with TIM-3 IgV domain. Results: The analysis of root-mean-square deviation (RMSD) and root-meansquare-fluctuation (RMSF) trajectories displayed stable interaction patterns with no substantial conformational changes in the TIM-3 backbone. Conclusion: These findings proposed SN0085417, SN0276180, and SN0261906 as TIM-3 inhibitors, which, with more extensive analysis, could undoubtably add to the realm of feasible TIM-3 based cancer immunotherapies.
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