Systematic exploration of the efficacy marker compounds of Danshen (Salvia miltiorrhiza Bge.) driven by the efficacy network target

Abstract

IntroductionChinese Materia Medica (CMM) provides medical treatment and healthcare worldwide. However, precision quality control of CMM is considered a bottleneck in Chinese herbal modernization. Considering the multi-efficacy of the clinical applications of CMM, we adopted a novel strategy based on the efficacy network target to screen for efficacy-related constituents and efficacy markers. MethodsNetwork pharmacology and high-throughput molecular docking were integrated to construct efficacy network targets for activating blood (AB), cooling blood (CB), and easing mind (EM) in Danshen (Salvia miltiorrhiza Bge.). Cytoscape with plugins was used to analyze the structure and function of the networks. The efficacy scores of the components were calculated and ranked to identify efficacy markers, which were further verified using the PubChem database. ResultsFollowing 9164 ligand-receptor molecular docking, 328 AB efficacy targets, 88 CB efficacy targets, and 52 EM efficacy targets were validated in silico. Three efficacy network targets were then constructed, and topological and functional analyses showed that the networks were consistent with the corresponding efficacy. Six AB, three CB, and five EM efficacy markers were screened using comprehensive analysis. Most of the indices (13/14) were confirmed to be associated with matching efficacy. ConclusionThe indices selected based on efficacy level could satisfy the clinical requirements of traditional Chinese medicine (TCM). Therefore, the strategy would be conducive to providing a new approach for natural product-based drug discovery and achieving accurate quality control for Danshen following multi-efficacy application.