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Int. J. Mol. Sci. 2007, 8(7), 714-722; doi:10.3390/i8070714

3D-QSAR Study of Potent Inhibitors of Phosphodiesterase-4 Using a CoMFA Approach

College of Pharmacy, Jinan University, Guangzhou, P.R. of China
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Author to whom correspondence should be addressed.
Received: 5 June 2007 / Revised: 13 July 2007 / Accepted: 19 July 2007 / Published: 24 July 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

Phosphodiesterase-4 (PDE4) plays an important role in treatment of asthma andchronic obstructive pulmonary disease. Thirty-one analogs displaying variable inhibition ofPDE4 were selected to develop models for establishing three-dimensional quantitativestructure-activity relationships (3D-QSAR). Comparative molecular field analysis(CoMFA) was conducted on the group of analogs to determine the structural requirementsfor potency in inhibiting PDE4. The resulting model exhibited good q2 and r2 values up to0.741 and 0.954 for CoMFA. The contributions from the steric and electrostatic fields were0.915 and 0.085 respectively. The 3D-QSAR model should be very useful for design ofnovel PDE 4 inhibitors. View Full-Text
Keywords: QSAR; CoMFA; Phosphodiesterase-4 QSAR; CoMFA; Phosphodiesterase-4
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Yang, Z.; Sun, P. 3D-QSAR Study of Potent Inhibitors of Phosphodiesterase-4 Using a CoMFA Approach. Int. J. Mol. Sci. 2007, 8, 714-722.

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