Docking and QSAR studies of new 1,4-dihydropyridines containing 4(5)-chloro-2-methyl-5(4)-imidazolyl substituent

作者：Davood Asghar^*; Iman Maryam; Nematollahi Alireza; Shafiee Abbas

来源：Medicinal Chemistry Research, 2012, 21(3): 325-332.

DOI：10.1007/s00044-010-9515-y

• 1,4-Dihydropyridine
• CCBs
• Molecular modeling
• Docking
• QSAR
• Imidazole

1,4-Dihydropyridine (1,4-DHP) derivatives have been recognized as calcium channel blocker (CCB) agent. In this research, a newly synthesized dihydropyridine, containing 4-[4(5)-chloro-2-methyl-5(4)-imidazolyl] moiety, as subjected to docking study and QSAR analysis. DHPs were built by HYPERCHEM program, and conformational studies were performed through semi-empirical method followed by PM3 method. QSAR descriptors were obtained from the EDRAGON and HYPERCHEM. QSAR equations were derived from multilinear regression method. This simple equation can be used to estimate the CCB%26apos;s activity for new derivatives of this series of compounds. The sums of the HATS2v, Mor09p, Mor06p, and CIC5 were identified as the most significant descriptors. Docking study was performed using AutoDock4 program on all of the compounds. The results show that experimental pIC50 values agree with docking results for potent compounds. These computational studies can offer useful references for understanding the action mechanism and molecular design or modification of this series of the CCB agents.

• 出版日期2012-3