DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives

Chem. J. Chinese Universities

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DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives

SUN Qin-Chao, FENG Da-Cheng*

College of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China

Received:2006-08-07 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
Contact: FENG Da-Cheng

Abstract

Abstract: The molecular structures of nine kinds of cephalosporin derivatives were optimized by using density functional theory(DFT)B3LYP method of quantum chemistry, and the quantitative structure-activity relationship of these cephalosporin derivatives was systematically studied. The structure-activity model of cephalosporin derivatives was found: Q_C8, Q_C7, dipole had positive correlation on the activities of cephalosporin derivatives.

Key words: Cephalosporin derivative, Quantum chemistry, Density functional method, Quantitave Structure-activity relationship(QSAR)

CLC Number:

O641

TrendMD:

SUN Qin-Chao, FENG Da-Cheng*. DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives[J]. Chem. J. Chinese Universities, doi: .

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DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives

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