A QUANTUM CHEMICAL STUDY OF STRUCTURE -ACTIVITY RELATIONSHIPS OF DIHYDROPYRIDINE CALCIUM ANTAGONISTS

Abstract

Quantum chemical (MNDo)caleulations have beenused toelucidate the molecular properties and structure - activity relationships of dihydropyridine (DHP) type calcium antagonists. There is a good corielation between the net atomic charges on various atoms of the 4 - phenyl ring of dihydropyridines and pharmacological activity. .Also, activity decreases with increasing free rotation of the phenyl ring. These results indicate that the binding of the 4 - phenyl ring to a rigid part of the receptor plays an important part in the activity of DHP calcium antagonists