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• W4226093233 startingPage "647" @default.
• W4226093233 abstract "Neomorphic transformations in isocitrate dehydrogenase 1 (IDH1) are the key mutations prevalently found in various cancers including glioma. Recently identified mIDH1 specific inhibitors showed modest brain penetrating potential and dose-limiting toxicity. Herein, we elucidate virtual screening strategies to discover persuasive mIDH1 inhibitors from the approved subset of the DrugBank database consisting of 2715 molecules. Initially, a structural similarity search identified a total of 1432 lead molecules. The resultant compounds were inspected by molecular docking along with MM-GBSA and ADMET analyses. Altogether, the analyses identified Abemaciclib as the hit against mIDH1. Notably, abemaciclib was able to form hydrogen bond interaction with active site residues of mIDH1 protein. In the end, the dynamic behavior of the hit complex was also examined using molecular dynamics simulation studies. The outcome of the study culminates that the hit complex was stable throughout the simulation period of 100[Formula: see text]ns. It is worth noting that benzimidazole moiety of abemaciclib was reported to show inhibitory activity against glioma cells. Overall, these findings highlight that abemaciclib has the potential as a lead molecule against glioma. Indeed, the screened hit compound could be further explored for the development of mIDH1 inhibitor with great brain penetrating ability and low toxicity." @default.
• W4226093233 created "2022-05-05" @default.
• W4226093233 creator A5068610634 @default.
• W4226093233 creator A5087314141 @default.
• W4226093233 date "2022-06-06" @default.
• W4226093233 modified "2023-10-16" @default.
• W4226093233 title "Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy" @default.
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• W4226093233 doi "https://doi.org/10.1142/s2737416522500260" @default.
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