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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 798-799Quantitative Structure Activity Relationship of...

Quantitative Structure Activity Relationship of New 7-Oxycoumarin Derivatives as Potent and Selective Monoamine Oxidase a Inhibitors

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Abstract:

New series of 4-methyl and 3,4-dimethyl-7-oxycoumarin derivatives showed in vitro high anity and selectivity toward MAO-A isoenzyme. To build the quantitative structure-activity relationships (QSAR) between the molecular structures and the inhibitory of 32 compounds, and to further discuss the structural factors that influenced the selectivity of compounds. The topological, constitutional, geometrical, electrostatic and quantum-chemical descriptors of 32 compounds were calculated by CODESSA, and these descriptors were preselected with the heuristic method (HM). As a result, the four descriptor linear model was developed to describe the relationship between the molecular structures and the selectivity of MAO-A inhibitors. Based on the model, we can also designed new compounds with higher activities finally.

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Advances in Applied Science and Industrial Technology

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Periodical:

Advanced Materials Research (Volumes 798-799)

Pages:

1109-1112

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.798-799.1109

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Online since:

September 2013

Authors:

Xian Chao Li, Hong Zong Si, Hua Gao, Hong Lin Zhai, Yun Bo Duan

Keywords:

Heuristic Method, Quantitative Structure-Activity Relationships, Selectivity of MAO-A Inhibitory

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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