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QSAR study on the affinity of some arylpiperazines towards the 5-HT1A/alpha1-adrenergic receptor using the E-state index.

Abstract：

:QSAR models represent the relationship of biological activity with either physicochemical parameters or structural indices. QSAR study was performed on some arylpiperazines as 5-HT(1A)/alpha(1)-adrenergic receptor antagonists using E-state indices to identify the pharmacophoric requirements. It was found that some of the atoms played important roles to both activities and some played important role in selectivity of compound to the 5-HT(1A) antagonistic activity. The presence of COONHPr group at the ortho-position of the phenyl ring might be disadvantageous and Br at meta-position might be conducive to the activity. COOPr at the ortho-position might be disfavored the adrenergic alpha(1)-antagonistic activity, thus increase the selectivity.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Debnath B,Samanta S,Naskar SK,Roy K,Jha T

doi

10.1016/s0960-894x(03)00598-5

subject

Has Abstract

pub_date

2003-09-01 00:00:00

pages

2837-42

issue

17

eissn

0960-894X

issn

1464-3405

pii

S0960894X03005985

journal_volume

13

pub_type

杂志文章

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