Screening of active components in Chinese medicine with effects on <i>Escherichia coli</i> biofilm based on molecular docking.

Can YANG; Lei RAN; Zhuo YANG; Huiming HU; Wei WEI; Hongzao YANG; Maixun ZHU; Yuandi YU; Lizhi FU; Hongwei CHEN

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Screening of active components in Chinese medicine with effects on Escherichia coli biofilm based on molecular docking.

Author: Can YANG ¹ ; Lei RAN ¹ ; Zhuo YANG ¹ ; Huiming HU ¹ ; Wei WEI ¹ ; Hongzao YANG ¹ ; Maixun ZHU ² ; Yuandi YU ² ; Lizhi FU ² ; Hongwei CHEN ¹
Author Information

1. College of Veterinary Medicine, Southwest University, Chongqing 402460, China.
2. Chongqing Academy of Animal Sciences, Chongqing 402460, China.
Publication Type:Journal Article
Keywords: Escherichia coli; biofilm; molecular docking; proteomics; tannin acid
MeSH: Biofilms/drug effects*; Escherichia coli/metabolism*; Molecular Docking Simulation; Drugs, Chinese Herbal/chemistry*; Tannins/chemistry*; Cinnamates/metabolism*; Benzofurans/chemistry*; Depsides/metabolism*; Rosmarinic Acid; Anti-Bacterial Agents/chemistry*; Escherichia coli Proteins/genetics*; Medicine, Chinese Traditional
From: Chinese Journal of Biotechnology 2024;40(11):4120-4137
CountryChina
Language:Chinese
Abstract: By targeting the key gene csgD involved in the biofilm formation of Escherichia coli, we employed molecular docking and molecular dynamics simulation to screen the active components of Chinese medicine with inhibitory effects on the biofilm formation from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). After the anti-biofilm properties of the active components were validated in vitro, data-independent acquisition (DIA) proteomics was employed to further identify the differential proteins involved in interfering with the biofilm formation of Escherichia coli. The mechanisms of inhibition were explored with consideration to the phenotype. Through virtual screening, we identified four candidate active components, including tannic acid, narirutin, salvianolic acid B, and rosmarinic acid. Among them, tannic acid demonstrated significant inhibitory effect on the biofilm formation of E. coli. The analysis of differential proteins, combined with relevant phenotype validation, suggested that tannic acid primarily affected E. coli by intervening in pilus assembly, succinic acid metabolism, and the quorum sensing system. This study provided a lead compound for the development of new drugs against biofilm-associated infections in the future.