QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

Abstract Background Cancer of the breast is known to be among top spreading diseases on globe. Triple-negative cancer painstaking most destructive type mammary tumor because it spreads faster other parts body, with high chances early relapse and mortality. This research would aim at utilizing computational methods like quantitative structure–activity relationship (QSAR), performing molecular docking studies again further design new effective molecules using QSAR model parameters analyze pharmacokinetics “drug-likeliness” properties compounds before they could proceed pre-clinical trials. Results The derivatives was highly robust as also conforms least minimum requirement for from statistical assessments ( R 2 ) = 0.6715, adj 0.61920, Q 0.5460 pred) 0.5304, (AATS6i VR1_Dze) were used in designing derivative higher potency. between Maternal Embryonic Leucine Zipper Kinase (MELK) protein target revealed that ligand 2, 9 17 had highest binding affinities ? 9.3, 9.3 8.9 kcal/mol which found than standard drug adriamycin 7.8 kcal/mol. analysis carried out newly designed all passed drug-likeness test Lipinski rule five. Conclusions results obtained mathematical parthenolide more potent. result showed scores adriamycin. serve promising inhibitors (MELK). Furthermore, (ADME physicochemical properties) adhered gives a great breakthrough medicine finding cure triple-negative (MBA-MD-231 cell line).