title: Preliminary antibacterial evaluation of the chemical compositions in Herba pogostemonis oil.
abstract: In the present study, the antibacterial tests of herba pogostemonis oil were studied by using molecular- docking technology and antibacterial test in vitro. The 3 three-dimensional (3D) structures of the 5 compared compositions and 26 compositions from herba pogostemonis oil were established by using surflex-dock software (8.1). Molecular-docking was carried out between the 31 chemical compositions (ligands) and the 5 enzymes (receptors) by using surflex-dock function. By comparing the scoring result of 26 compositions in herba pogostemonis oil with 5 compared components, we can infer antibacterial activity about 26 compositions in herba pogostemonis oil. On the other hand, six frequently-used pathogenic bacteria were selected for antimicrobial test in vitro, herba pogostemonis oil and its two major compositions: (-)-herba pogostemonis alcohol and pogostone, which their contents exceeded 60% in herba pogostemonis oil samples, were selected antibacterial agents. Minimum inhibitory concentration (MIC) and Minimum bactericidal concentration (MBC) were also determined. Molecular-docking technology and antimicrobial test in vitro all were proved that herba pogostemonis oil had strong antibacterial effects. Particularly, pogostone and (-)-herba pogostemonis alcohol have potent antimicrobial activity.
authors.affiliation: College of Life Sciences, Chongqing Normal University, Chongqing, P.R. China.
authors.forename: Xian
authors.initials: X
authors.lastname: Yang
authors.forename: Xue
authors.initials: X
authors.lastname: Zhang
authors.forename: Shui-Ping
authors.initials: SP
authors.lastname: Yang
authors.forename: Xiao-Dong
authors.initials: XD
authors.lastname: Yu
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D019686:Lamiaceae / Q000737:chemistry*; D008516:Medicine, Chinese Traditional; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D009822:Oils, Volatile / Q000032:analysis / Q000494:pharmacology*
chemical_list: D000900:Anti-Bacterial Agents; D009822:Oils, Volatile