Computational studies of new 1,4-dihydropyridines containing 4-(5)-chloro-2-ethyl-5-(4)-imidazolyl substituent: QSAR and docking

1,4-Dihydropyridine has been recognized as calcium channel blocker agents. In this research we did computational studies of some newly synthesized dihydropyridine containing 4-[4-(5)-chloro-2-ethyl-5-(4)-imidazolyl] moiety. DHPs were built by the HYPERCHEM program and conformational studies were performed through semi-empirical method followed by PM3 method. QSAR descriptors were obtained from E-DRAGON. QSAR equations were obtained from multilinear regression method. This simple equation can be used to estimate the CCBs activity for new compounds of this series of compounds. The sum of the energy of the highest occupied molecular orbital (HOMO), molecular volume (MV), the GETAWAY, and the WHIM were identified as the most significant descriptors. Docking study was performed by using AutoDock4 program on the all compounds which have already been reported by Davood et al. The obtained results show that experimental PIC50 agree with docking results for potent compounds (10a, 6b). These computational studies can offer some useful references for understanding the action mechanism and performing the molecular design or modification of this series of CCB agents.