Molecular docking analysis on screening of novel antibacterial targets and their drugs of Staphylococcus aureus based on pan-genomics and subtractive proteomics techniques
10.13481/j.1671-587X.202404011
- VernacularTitle:基于泛基因组学和消减蛋白质组学技术筛选金黄色葡萄球菌新型抗菌靶点及其药物的分子对接分析
- Author:
Jinli TAN
1
,
2
;
Dan HUANG
;
Jingyang LIAO
;
Liuchong ZHU
;
Wenbin LIU
Author Information
1. 广东药科大学基础医学院病原生物学教研室,广东广州 510006
2. 广东省生物活性药物研究重点实验室,广东广州 510006
- Keywords:
Staphylococcus aureus;
Pan-genome;
Molecular docking;
Subtractive proteome
- From:
Journal of Jilin University(Medicine Edition)
2024;50(4):970-977
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To use pan-genomics and subtractive proteomics techniques to screen the new antibacterial targets from the Staphylococcus aureus genome,and to lay the foundation for the development of anti-Staphylococcus aureus drugs.Methods:The genome sequencing data of 50 strains with sequencing level Complete were collected by searching the whole genome sequencing data in the National Center for Biotechnology Information(NCBI)Database with Staphylococcus aureus as the keyword;BPGA tool was used to conduct the pan-genomics analysis on the genomic data to obtain the core genes of Staphylococcus aureus;subtractive proteomics technique was used to screen the potential antibacterial targets from the core genes.These potential antibacterial targets were used as the receptors;LibDock software was used to screen the potential anti-Staphylococcus aureus drugs from the US Food and Drug Administration(FDA)-approved drug library;molecular docking technology was used to analyze the binding abilities of the drugs and targets.Results:There were 14 379 gene families in the 50 Staphylococcus aureus genomes,of which 1 620 were the core genes.The subtractive proteomics analysis results showed that tyrosine autokinase 1335 was the potential anti-Staphylococcus aureus target.LibDock software screened out nine compounds,including balofloxacin,tenofovir disoproxil fumarate,and adefovir,that may exert anti-Staphylococcus aureus effects on this target protein.The molecular docking results showed there was good binding abilities between the targets and the compounds.Conclusion:Tyrosine autokinase may be the potential target for antii-Staphylococcus aureus.
