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Virtual Screening of Antimicrobial Agents from Medicinal Plants
Russian Journal of Bioorganic Chemistry ( IF 1 ) Pub Date : 2021-08-21 , DOI: 10.1134/s1068162021040154
Yongzhong Lu 1 , Junkui Zhao 1 , Linyue Cheng 1
Affiliation  

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.



中文翻译:

药用植物抗菌药物的虚拟筛选

摘要

发现新的抗菌剂是对抗新出现的抗生素耐药性的迫切需要。代谢相关和压力相关的辅助途径被认为是新抗菌药物开发的有吸引力的目标,而药用植物及其成分可能是潜在的来源。在这项工作中,铁利用途径以 2, 3-二羟基苯甲酸为配体,以虚拟方式筛选中药 (TCM) 数据库以寻找友好且有效的抗菌剂。最终筛选出近70种可能的化合物,并对4种进行采样并证明具有抗菌活性。最重要的是,基于配体的天然产物数据库虚拟筛选可以帮助我们有效地找到友好的抗菌化合物,用于进一步的体外 测试和应用。

更新日期:2021-08-21
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