摘要
The structureaffinity correlations of a series of benzamides for dopamine D 2 receptor imaging agents have been studied with SYBYL 6.4 software on SGI O 2 workstation.The results of conformational analysis and PM3 calculation have demonstrated that the coplanar effect of benzamides is one of the most important requirements for activity in vitro.The aromatic substituent in the 2 position is the main factor which influences the coplanar arrangement of pseudring (B) involving the amide moiety and the methoxy group relative to the aromatic ring,while the influences of other factors on this side such as the aromatic substituents in the 3 and 5 positions and the conformation of side chain may be neglected.The conclusion may be useful in understanding the interaction of D 2 receptorligand and designing new D 2 receptor ligands.
The structureaffinity correlations of a series of benzamides for dopamine D 2 receptor imaging agents have been studied with SYBYL 6.4 software on SGI O 2 workstation.The results of conformational analysis and PM3 calculation have demonstrated that the coplanar effect of benzamides is one of the most important requirements for activity in vitro.The aromatic substituent in the 2 position is the main factor which influences the coplanar arrangement of pseudring (B) involving the amide moiety and the methoxy group relative to the aromatic ring,while the influences of other factors on this side such as the aromatic substituents in the 3 and 5 positions and the conformation of side chain may be neglected.The conclusion may be useful in understanding the interaction of D 2 receptorligand and designing new D 2 receptor ligands.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2000年第5期476-480,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学重点基金!(29731020)资助项目
