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3d-qsar study of potent inhibitors of phosphodiesterase-4 using a comfa approach3 d-qsar phosphodiesterase-4使用comfa强有力的抑制剂的研究方法
Int. J. Mol. Sci. 2007, 8, 714-722
International Journal of
Molecular Sciences
ISSN 1422-0067
© 2007 by MDPI
/ijms
Full Research Paper
3D-QSAR Study of Potent Inhibitors of Phosphodiesterase-4
Using a CoMFA Approach
Zhaoqi Yang and Pinghua Sun*
College of Pharmacy, Jinan University, Guangzhou, P.R. of China
* Author to whom correspondence should be addressed; E-mail: pinghuasunny@163.com
Received: 5 June 2007; in Revised Form: 13 July 200 7 / Accepted: 19 July 2007 /
Published: 24 July 2007
Abstract: Phosphodiesterase-4 (PDE4) plays an important role in treatment of asthma and
chronic obstructive pulmonary disease. Thirty-one analogs displaying variable inhibition of
PDE4 were selected to develop models for establishing three-dimensional quantitative
structure-activity relationships (3D-QSAR). Comparative molecular field analysis
(CoMFA) was conducted on the group of analogs to determine the structural requirements
2 2
for potency in inhibiting PDE4. The resulting model exhibited good q and r values up to
0.741 and 0.954 for CoMFA. The contributions from the steric and electrostatic fields were
0.915 and 0.085 respectively. The 3D-QSAR model should be very useful for design of
novel PDE 4 inhibitors.
Keywords: QSAR, CoMFA, Phosphodiesterase-4
1. Introduction
Asthma and
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