Screening for the antiplatelet aggregation quality markers of Salvia yunnanensis based on an integrated approach.

• This study combined chemometrics, HPLC, bioactivity validation and molecular docking to identify antiplatelet aggregation quality markers of SY. The inhibitory effect of SY extract on platelet aggregation was measured to evaluate its biological activity in vitro. Chemical composition differences were determined by HPLC. Molecular docking methods assessed the action mechanism of potential active compounds and target protein. The results of multivariate statistical analysis was in accordance with the molecular docking result. This study provided a feasible method for screening the quality markers for the effect of SY on promoting blood circulation for removing, and provided preliminary scientific information basis for the antithrombotic effect. • The study of the combination of fingerprint and pharmacological effects can not only correlate fingerprints with its pharmacodynamic effects, but also locate the fingerprint peak closely related to the pharmacological activity, so as to construct a more effective pharmacodynamic fingerprint for the quality control of TCM. • Salvia yunnanensis (SY), native to Yunnan, belongs to genus salvia of the labiatae. Historically, SY is commonly used by folks, such as the Yi and Miao peoples in southwestern China for activating blood and removing stasis. According to modern pharmacological studies, extracts of SY can inhibit platelet aggregation, significantly decrease arteriolar and microvascular spasm and facilitate blood flow, which means that thrombosis is less likely to be formed when whole blood viscosity and fibrinogen content are significantly reduced, and that creased abnormal blood flow state in myocardial ischemia rats improves. Previous studies have shown that extracts of SY has antiplatelet aggregation effect, but the material basis for conferring this effect is uncertain. In this study, a comprehensive evaluation method based on chemical fingerprints and bioactivity was framed through measurement of different batches of SY, and analysis of antiplatelet aggregation rate. • On the basis of traditional spectrum-effect relationships, this study combined molecular docking as a new strategy to perform high-throughput screening of activity. The advantage of virtual screening was not only to save costs, but also to make the experimental results more intuitive. The pocket binding of compound molecules and target proteins, its binding energy and binding morphology can be displayed intuitively. It makes the experimental results more visible and scientific. This study aimed to identify the antiplatelet aggregation quality markers of Salvia yunnanensis (SY) based on an integrated approach. The effects of SY methanol extracts on platelet aggregation were measured to evaluate their in vitro biological activity. Chemical composition differences were determined by HPLC. Molecular docking methods were used to assess the action mechanism of the potential active compounds and target proteins in SY. The results showed that 12 batches of SY samples inhibited platelet aggregation. Sodium danshensu, protocatechuic aldehyde, rutin, rosmarinic acid, salvianolic acid B, dihydrotanshinone I, tanshinone I, cryptotanshinone, and tanshinone IIA components were identified using chemical fingerprints. Multivariate statistical analysis indicated that cryptotanshinone, dihydrotanshinone I, tanshinone I, tanshinone IIA, and rosmarinic acid may have been the active components for antiplatelet aggregation, and molecular docking showed that these five components could combine with P2Y 12 protein on platelets. Furthermore, platelet aggregation inhibition activity of the five monomers was verified separately and it was obvious that cryptotanshinone and rosmarinic acid inhibited platelet aggregation. Therefore, cryptotanshinone and rosmarinic acid may be the quality markers of SY. This report describes a comprehensive, scientific, and feasible method for SY quality evaluation and provides a preliminary scientific basis for applying the antithrombotic activity of SY. [ABSTRACT FROM AUTHOR]