Journal
JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE B
Volume 13, Issue 2, Pages 83-93Publisher
ZHEJIANG UNIV
DOI: 10.1631/jzus.B1100049
Keywords
Fatty acid derivatives; Quantitative structure-activity relationship; Comparative molecular field analysis; Antimicrobial activity
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Funding
- National Natural Science Foundation of China [31071501]
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Fatty acids and derivatives (FADs) are resources for natural antimicrobials. In order to screen for additional potent antimicrobial agents, the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay. Monoglycerides of fatty acids were the most potent class of fatty acids, among which monotridecanoin possessed the most potent antimicrobial activity. The conventional quantitative structure-activity relationship (QSAR) and comparative molecular field analysis (CoMFA) were performed to establish two statistically reliable models (conventional QSAR: R-2=0.942, Q(LOO)(2)=0.910; CoMFA: R-2=0.979, Q(2)=0.588, respectively). Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structure-activity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents.
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