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Article 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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC12244860 | PMC |
| http://dx.doi.org/10.4103/jpbs.jpbs_402_25 | DOI Listing |
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