Subject Area物理化学
A 3D-QSAR Study of Catechol-O-
Ai CZ(艾纯芝); Yang L(杨凌)
Conference Name第三届中日双边药理学和临床药理学会议
Conference Date2007-8-23
Conference Place中国
Funding Organization中国药理学会
AbstractAIM Inhibitors of Catechol-O-methyltransferase (COMT) play an important role in the treatment of Parkinson Disease (PD). A new three-dimensional quantitative structure-activity relationship (3D QSAR) analysis was performed to correlate the molecular fields and percent inhibition values. METHOD three predictive models were derived based on 36 previously reported COMT inhibitors employing comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methodologies. RESULT The CoMFA model and CoMSIA model with steric and electrostatic field yielded cross-validated rcv2 0.585 and 0.528 respectively whereas the conventional rncv2 were 0.979, and 0.891. The CoMSIA model with hydrophobic field exhibited rcv2 0.544 and rncv2 0.930. CONCLUSION The individual inspection of 3D contours generated from these models helps in understanding the possible region for structural modification of molecules to improve the inhibitory bioactivity. 3D QSAR models may be useful in designing and predicting novel COMT inhibitors. Keywords: Catechol-O-methyltransferase; inhibitor; quantitative structure-activity relationships (QSAR); comparative molecular field analysis (CoMFA); comparative molecular similarity indices analysis (CoMSIA)
Document Type会议论文
Corresponding AuthorYang L(杨凌)
Recommended Citation
GB/T 7714
Ai CZ,Yang L. A 3D-QSAR Study of Catechol-O-[C],2007:306/2.
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