QSAR modeling, molecular docking, and adme studies of novel 5-oxo-imidazoline derivatives as anti-breast cancer drug compounds against MCF-7 Cell Line

Abstract

Thirty-six (36) new 5-oxo-imidazoline derivatives were studied using Insilco modeling against MCF-7 breast cancer cell lines. This research included QSAR, molecular docking, and pharmacokinetic analysis of the developed drugs. Based on the numerical evaluation of R2= 0.7499, (R2adj) = 0.7061, (CCCext) = 0.6877, and (R2ext) = 0.6726, Model one performed best in the QSAR study. New derivative drugs with improved efficacy against estrogen-positive breast cancer (MCF-7 cell line) were designed using model number one. Derivatives of 5-(mercapto 1, 3, 4-oxadiazole)-5-oxo-imidazolines were predicted to be potent inhibitors of polo-like kinase 1 (plk1) based on molecular docking studies between the derivatives and the plk1 receptor. The results of the pharmacokinetic analysis of the new structures showed that they all met the criteria, including the Lipinski Rule of Five, and could move on to pre-clinical testing. They both showed that the MCF-7 cell line might be a unique therapeutic target in the fight against breast cancer.