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Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus

Journal of Zhejiang University SCIENCE B volume 13, pages 83–93 (2012)Cite this article

Abstract

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 2 LOO=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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Authors and Affiliations

  1. Department of Food Science and Nutrition, Zhejiang University, Hangzhou, 310058, China

    Hui Zhang, Lu Zhang, Li-juan Peng, Di Wu & Feng-qin Feng

  2. ZJU-ENS Joint Laboratory of Medicinal Chemistry, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China

    Xiao-wu Dong

  3. Department of Food Science and Human Nutrition, University of Maine, Orono, 04469, USA

    Vivian Chi-Hua Wu

Authors
  1. Hui Zhang
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  2. Lu Zhang
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  3. Li-juan Peng
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  4. Xiao-wu Dong
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  5. Di Wu
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  6. Vivian Chi-Hua Wu
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  7. Feng-qin Feng
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Correspondence to Feng-qin Feng.

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The two authors contributed equally to this work

Project (No. 31071501) supported by the National Natural Science Foundation of China

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Zhang, H., Zhang, L., Peng, Lj. et al. Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus . J. Zhejiang Univ. Sci. B 13, 83–93 (2012). https://doi.org/10.1631/jzus.B1100049

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  • DOI: https://doi.org/10.1631/jzus.B1100049

Key words

  • Fatty acid derivatives
  • Quantitative structure-activity relationship
  • Comparative molecular field analysis
  • Antimicrobial activity

CLC number

  • TS221