QSAR and docking studies of pyrazole analogs as antiproliferative against human colorectal adenocarcinoma cell line HT-29

In-silico quantitative structure-activity relationship (QSAR) study was performed to develop a model on series of novel pyrazole derivatives containing acetamide moiety which exhibited considerable antiproliferative activity against human colorectal adenocarcinoma cell line HT-29. The obtained has correlation coefficient (r) 0.9693, squared (r2) 0.9395 and leave-one-out (LOO) cross-validation (Q2) value 0.8744. predictive power the developed confirmed by external validation an r2 0.9488. These parameters confirm stability robustness predict new designed set 3,5-dimethyl-pyrazole (22-36), results indicated that compounds 26, 31, 35, 36 showed strongest with (IC50 = 0.182, 0.172, 0.166 0.024 μM, respectively) HT-29 compared reference vemurafenib 1.52 μM). Molecular docking 5JRQ protein. have affinity -8.528, -5.932, 23.017 18.432 kcal/mol, respectively.