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

International Journal of Molecular Sciences

Zhaoqi Yang¹ 

[1] id="af1-ijms-08-00714">College of Pharmacy, Jinan University, Guangzhou, P.R. of Chi

关键词: QSAR;    CoMFA;    Phosphodiesterase-4;   

DOI  :  10.3390/i8070714

来源: mdpi

【 摘 要 】

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 for potency in inhibiting PDE4. The resulting model exhibited good q² and r² 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.

【 授权许可】

Unknown   
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