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The use of chlorogenic acid and its analogues as inhibitors: an investigation of the inhibition of sortase A of Staphylococcus aureus using molecular docking and dynamic simulation

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Abstract

Objectives

To use molecular docking and dynamic simulation to investigate the inhibitory action of chlorogenic acid (CHA) and its analogues against sortase A of Staphylococcus aureus.

Results

Five novel, natural inhibitors with different activities were discovered for sortase A (SrtA). The inhibition mechanism of the novel inhibitors was consistent with the mechanism of CHA, which was reported previously by Wang et al. (Front Microbiol 6:1031, 2015). Based on structure–activity relationship analysis, the hydroxyl moiety (C1) of the inhibitors is critical in the catalytic region of SrtA, which could be confirmed by the calculation of the binding free energy between SrtA and the inhibitors.

Conclusions

The mechanism obtained by molecular dynamics simulation is thus useful for the development of novel, selective SrtA inhibitors.

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Acknowledgments

National Nature Science Foundation of China (No. 31272608, No. 31502117) and China Postdoctoral Science Foundation funded project (2014M561301, 2015T80309). All authors report no potential conflicts.

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Author notes

    Authors and Affiliations

    1. College of Animal Science, Jilin University, Changchun, 130062, China

      Chongwei Bi, Xiaobo Zhong, Tiedong Wang & Dacheng Wang

    2. Key Laboratory of Zoonosis Research, Ministry of Education/Institute of Zoonosis/College of Veterinary Medicine, Jilin University, Changchun, China

      Lin Wang & Xuming Deng

    3. The College of Animal Science and Technology, Jilin Agricultural University, Changchun, China

      Hongjun Cai

    4. Key Laboratory of Zoonosis Research, Ministry of Education/Department of Food Quality and Safety/College of Veterinary Medicine, Jilin University, Changchun, China

      Xiaodi Niu

    Authors
    1. Chongwei Bi
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    2. Lin Wang
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    3. Xiaodi Niu
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    4. Hongjun Cai
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    5. Xiaobo Zhong
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    6. Xuming Deng
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    7. Tiedong Wang
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    8. Dacheng Wang
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    Corresponding author

    Correspondence to Dacheng Wang.

    Additional information

    Chongwei Bi and Lin Wang have contributed equally to this work.

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    Bi, C., Wang, L., Niu, X. et al. The use of chlorogenic acid and its analogues as inhibitors: an investigation of the inhibition of sortase A of Staphylococcus aureus using molecular docking and dynamic simulation. Biotechnol Lett 38, 1341–1347 (2016). https://doi.org/10.1007/s10529-016-2112-5

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    • DOI: https://doi.org/10.1007/s10529-016-2112-5

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