THEORETICAL-STUDIES ON THE CONFORMATIONAL PROPERTIES AND PHARMACOPHORIC PATTERN OF SEVERAL BIPYRIDINE CARDIOTONICS

被引：12

作者：

BHATTACHARJEE, AK

MAJUMDAR, D

GUHA, S

机构：

[1] SAHA INST NUCL PHYS,DIV CRYSTALLOG & MOLEC BIOL,SECTOR 1,BLOCK AF,CALCUTTA 700064,INDIA

[2] LADY KEANE COLL,DEPT CHEM,SHILLONG 793001,INDIA

[3] INDIAN ASSOC CULTIVAT SCI,DEPT PHYS CHEM,CALCUTTA 700032,W BENGAL,INDIA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1992年 / 05期

关键词：

D O I：

10.1039/p29920000805

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Conformational features of two bipyridine cardiotonics viz., amrinone and milrinone have been examined by an ab initio (STO-3-21 G level) method. The calculated results suggest a twisted conformation for both molecules. Molecular electrostatic potential calculations have been carried out on various conformers of these molecules to visualize their pharmacophoric patterns. The results suggest that the twisted conformers of these molecules are responsible for their observed cardiotonic properties.

引用

页码：805 / 809

页数：5

共 17 条

[1]

BHATTACHARJEE AK, 1990, P INDIAN AS-CHEM SCI, V102, P159

[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].