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3D-QSAR studies on thieno[3,2-d]pyrimidines as phosphodiesterase IV inhibitors.

Abstract：

:Cyclic nucleotide phosphodiesterase IV (PDE IV) inhibitors find utility in asthma and Chronic Obstructive Pulmonary Disease (COPD) therapy. A series of 29 thieno[3,2-d]pyrimidines with affinity for PDE IV was subjected to three dimensional quantitative structure activity relationship (3D-QSAR) studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Both CoMFA and CoMSIA provided statistically valid models with good correlative and predictive power. The incorporation of hydrophobic, hydrogen bond donor and hydrogen bond acceptor fields showed insignificant improvement in CoMSIA model. The 3D-QSAR models provide information for predicting the affinity of related compounds and designing more potent inhibitors.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Chakraborti AK,Gopalakrishnan B,Sobhia ME,Malde A

doi

10.1016/s0960-894x(03)00172-0

subject

Has Abstract

pub_date

2003-04-17 00:00:00

pages

1403-8

issue

8

eissn

0960-894X

issn

1464-3405

pii

S0960894X03001720

journal_volume

13

pub_type

杂志文章

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