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Virtual Screening of Antimicrobial Agents from Medicinal Plants

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Abstract

Discovery of new antimicrobial agents is an urgent need to fight emerging antibiotic resistance. Auxiliary pathways such as metabolism-related and stress-associated ones are considered to be attractive targets for new antimicrobial agents’ development, while medicinal plants and their constituents may be the potential sources. In this work, the iron utilization pathway was targeted with 2, 3-dihydroxybenzoic acid as the ligand to virtually screen Traditional Chinese Medicine (TCM) database for friendly and effective antimicrobial agents. Finally, nearly 70 potential compounds were screened out, and four were sampled and proved to have antibacterial activity. Above all, ligand–based virtual screening on natural products database can help us efficiently find friendly antimicrobial compounds for further in vitro testing and application.

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ACKNOWLEDGMENTS

Acknowledgements of the assistance of Dr. Ling Wang in using HybridSim-VS server.

Funding

This work was supported by Shandong Provincial Key Research and Development Program, China (2019GHY112087).

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Authors and Affiliations

  1. Shandong Provincial Key Laboratory of Biochemical Engineering, Qingdao University of Science and Technology, 266042, Qingdao, China

    Yongzhong Lu, Junkui Zhao & Linyue Cheng

Authors
  1. Yongzhong Lu
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  2. Junkui Zhao
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  3. Linyue Cheng
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Contributions

All authors contributed to the study. Virtual screening was performed by Junkui Zhao, antimicrobial analysis was performed by Linyue Cheng, the manuscript was written by Yongzhong Lu and all authors read and approved the final manuscript.

Corresponding author

Correspondence to Yongzhong Lu.

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COMPLIANCE WITH ETHICAL STANDARDS

No animals were involved in this work. No human subjects were involved in this work.

CONFLICT OF INTEREST

The authors declare that they have no conflict of interest.

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Yongzhong Lu, Zhao, J. & Cheng, L. Virtual Screening of Antimicrobial Agents from Medicinal Plants. Russ J Bioorg Chem 47, 939–944 (2021). https://doi.org/10.1134/S1068162021040154

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