Screening of active anti-myocardial ischemia components of Panax notoginseng based on molecular docking technology / 中国中药杂志

ABSTRACT

The molecular docking technology was used in this study to virtually screen the active anti-myocardial ischemic components in Panax notoginseng, clarify the compositions of the anti-myocardial ischemic component unit and the basis for pharmacological activity of P. notoginseng, and provide the basis for the acquisition of the component raw materials and the formulation design before the preparations. One hundred and nineteen compounds in P. notoginseng were collected by searching TCMSP to establish the ligand database, and TNF, IL1 B, NFKBIA, and NOS3 which were related with myocardial ischemia were selected to create the receptor database. Then Discovery Studio software LibDock module was used to dock the ligands and receptors, with the approved small-molecule drugs which were related to targets or the treatment of myocardial ischemia disease in the DrugBank as the reference, and the average scores of approved small-molecule drugs were set as the threshold. A total of 13 compounds with a score above the threshold and in the top ranking were virtually screened. The study showed that all the 13 components screened out were saponins, which constituted the main component unit of the anti-myocardial ischemic activity of P. notoginseng, namely the P. notoginseng saponin components. After the comparative analysis of the main active residues of the approved commercial drugs and P. notoginseng saponin components on each target, the similarity of their effects suggested that the P. notoginseng saponin components may have the same anti-myocardial ischemic efficacy as clinical drugs. The components of P. notoginseng which exerted anti-myocardial ischemic activity were mainly the saponin components. The preliminary screening of the active anti-myocardial ischemic components of P. notoginseng had been completed, which provided a certain reference for the development of anti-myocardial ischemic Chinese medicine component preparations.