[Identification of "pharmacokinetic effect markers" of Buyang Huanwu Decoction against atherosclerosis based on network pharmacology, text mining, and molecular docking].

This study integrated network pharmacology, text mining, and molecular docking to identify core bioactive components of Buyang Huanwu Decoction(BYHWD) against atherosclerosis(AS) and investigate their pharmacokinetic profiles in normal rats and the rat model of lipopolysaccharide(LPS)-induced chronic inflammation. Network pharmacology screening revealed 31 core components and 6 key targets(ESR1, PARP1, ALOX5, CNR2, NOS2, and PTGS2), enabling the construction of a herb-active component-target network for the anti-AS effects of BYHWD. Text mining supplemented high-frequency components reported in the literature, ultimately defining 8 critical pharmacokinetic effect markers: hydroxysafflor yellow A, amygdalin, albiflorin, paeoniflorin, ferulic acid, astragaloside Ⅳ, n-butylidenephthalide, and Z-ligustilide. Molecular docking demonstrated the binding energy below-5 kJ·mol~(-1) for all component-target pairs except hydroxysafflor yellow A-CNR2, indicating strong biological affinity. In the pharmacokinetic study, normal and model rats were administrated with BYHWD at a dose of 30 g·kg~(-1) by gavage. Then, plasma samples were collected at multiple time points and detected by the ultra performance liquid chromatography-triple quadrupole-mass spectrometry(UPLC-QQQ-MS) system. The results showed that compared with the normal group, the model group presented decreases in C_(max )and AUC_(0-t) and increases in t_(1/2), CL, and MRT_(0-t) of most components(P<0.05). The t_(max) of 6 components showed a prolonged trend in the model group. Neither n-butylidenephthalide nor Z-ligustilide was detected in plasma samples due to concentrations below the lower limits of quantification(LLOQ). This multidimensional approach systematically elucidated the anti-AS pharmacodynamic basis and mechanism of BYHWD, establishing a novel methodology for investigating "pharmacokinetic effect markers" in TCM formulas.