Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches.

Cyclin-dependent kinases (CDKs) are crucial for controlling the cell cycle, and many malignancies are linked to CDK dysfunction. Therefore, CDKs are desirable targets for cancer treatment. Since abnormal expression of CDK4/6 is the etiology of glioblastoma, it is imperative to investigate the mechanism underlying CDK4/6 selectivity for inhibitors compared to CDK1/2, another member of the family. This study used a range of molecular docking and bioinformatics techniques to characterize the specific efficacy of ligands as inhibitors and their interaction with CDK6. Ligand-based virtual screening was performed using 6OQL’ligand. Using Maestro 12.5, ligands were docked to the interaction site of CDK6 with a reference co-crystallized ligand (CCL). The ligands were analyzed for absorption, distribution, metabolism, excretion, and toxicity (ADMET). Using density functional theory (DFT) analysis, the selected ligands.