Identification of Novel Type Three Secretion System (T3SS) Inhibitors by Computational Methods and Anti- Salmonella Evaluations

Yonghui Wang; Meihui Hou; Zhaodong Kan; Guanghui Zhang; Yunxia Li; Lei Zhou; Changfa Wang

doi:10.3389/fphar.2021.764191

Identification of Novel Type Three Secretion System (T3SS) Inhibitors by Computational Methods and Anti- Salmonella Evaluations

Front Pharmacol. 2021 Nov 16:12:764191. doi: 10.3389/fphar.2021.764191. eCollection 2021.

Authors

Yonghui Wang¹, Meihui Hou², Zhaodong Kan³, Guanghui Zhang³, Yunxia Li³, Lei Zhou⁴, Changfa Wang¹

Affiliations

¹ College of Agronomy, Liaocheng University, Liaocheng, China.
² Burns and Plastic Surgery Department, The 960th Hospital of the PLA Joint Logistics Support Force, Jinan, China.
³ Laizhou City Laiyu Chemical Co., Ltd., Laizhou, China.
⁴ School of Biological Science and Technology, University of Jinan, Jinan, China.

Abstract

Three type III secretion system (T3SS) inhibitors (compounds 5, 19, and 32) were identified by virtual screening and biological evaluation. These three compounds were evaluated against a panel of Salmonella species strains including S. enteritidis, S. typhi, S. typhimurium, S. paratyphi, and S. abortus equi, and their minimum inhibitory concentrations ranged from 1 to 53 μg/ml. Especially, these compounds showed comparable activity as the of the positive control gatifloxacin towards S. abortus equi. The present results suggest that these new T3SS inhibitors could be used as a potential lead molecule for drug development of anti-Salmonella.

Keywords: Salmonella species; anti-bacterial activity; molecular docking; type III secretion system inhibitor; virtual screening.