Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy

Neomorphic transformations in isocitrate dehydrogenase 1 (IDH1) are the key mutations prevalently found 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 from approved subset of DrugBank database consisting 2715 molecules. Initially, a structural similarity search total 1432 lead The resultant compounds were inspected by molecular docking along with MM-GBSA ADMET analyses. Altogether, analyses Abemaciclib as hit against mIDH1. Notably, abemaciclib was able form hydrogen bond interaction active site residues protein. In end, dynamic behavior complex also examined using dynamics simulation studies. outcome study culminates that stable throughout period 100[Formula: see text]ns. It is worth noting benzimidazole moiety reported show inhibitory activity glioma cells. Overall, these findings highlight has molecule Indeed, screened compound could be further explored for development inhibitor great ability low