Studies on quantitative structure-activity-relationship inhibitory effects of benzoic acid derivatives on tyrosinase

Author

Lu Rong ; Ma Hai-xia ; Liu Wei-ping ; Li Wen-xin

fYear

2010

fDate

18-20 June 2010

Firstpage

1

Lastpage

4

Abstract

A quantitative structure-activity relationship (QSAR) of 25 kinds of benzoic acid derivatives in regard to their inhibitory effects has been studied using the Hatree-Fork (HF) method and statistical method. Via a multiple linear regression analysis, some main independent factors affecting the activity of the compounds were selected out, and then the QSAR equation was established. The results show that, the maximum positive charge, the maximum negative charges and charges on O atoms of the carboxyl, have the most significant contributions to the inhibitory activity of the compounds. The maximum negative charges in the carboxyl group of benzoic acid derivatives have the most effective action in the inhibitory activity. Moreover, the results provide a theoretical foundation for synthesizing new inhibitory agents.

Keywords

HF calculations; QSAR; biochemistry; molecular biophysics; regression analysis; Hatree-Fork method; QSAR equation; benzoic acid derivative; inhibitory effect; maximum negative charge; maximum positive charge; multiple linear regression analysis; quantitative structure-activity relationship; tyrosinase; Biological system modeling; Chaos; Chemicals; Computational modeling; Equations; Inhibitors; Linear regression; Quantum computing; Statistical analysis;

fLanguage

English

Publisher

ieee

Conference_Titel

Bioinformatics and Biomedical Engineering (iCBBE), 2010 4th International Conference on

Conference_Location

Chengdu

ISSN

2151-7614

Print_ISBN

978-1-4244-4712-1

Type

conf

DOI

10.1109/ICBBE.2010.5516550

Filename

5516550