Table3_TCMIP v2.0 Powers the Identification of Chemical Constituents Available in Xinglou Chengqi Decoction and the Exploration of Pharmacological Mechanisms Acting on Stroke Complicated With Tanre Fushi Syndrome.XLSX

Xinglou Chengqi (XLCQ) decoction, composed of three botanical drugs and one inorganic drug, is used in clinics during the treatment of acute stroke complicated with Tanre Fushi (TRFS) syndrome in China. However, its active ingredients and the molecular mechanism have not been clarified. So, we aimed to preliminarily characterize its chemical constituents and investigate its pharmacological mechanisms using an integrative pharmacology strategy, including component analysis, network prediction, and experimental verification. We employed UPLC-QTOF-MS/MS to describe the chemical profile of XLCQ, Integrative Pharmacology-based Network Computational Research Platform of Traditional Chinese Medicine (TCMIP v2.0, http://www.tcmip.cn/), to assist in identifying the chemical components and predict the putative molecular mechanism against acute stroke complicated with TRFS, and LPS-stimulated BV-2 cells to verify the anti-neuroinflammatory effects of luteolin, apigenin, and chrysoeriol. Altogether, 197 chemical compounds were identified or tentatively characterized in the water extraction of XLCQ, 22 of them were selected as the key active constituents that may improve the pathological state by regulating 27 corresponding targets that are mainly involved in inflammation/immune-related pathways, and furthermore, luteolin, apigenin, and chrysoeriol exhibited good anti-neuroinflammatory effects from both protein and mRNA levels. In summary, it is the first time to employ an integrative pharmacology strategy to delineate 22 constituents that may improve the pathological state of stroke with TRFS by regulating 27 corresponding targets, which may offer a highly efficient way to mine the scientific connotation of traditional Chinese medicine prescriptions. This study might be a supplement for the deficiency of the basic research of XLCQ.

杏露冲剂（XLCQ），由三种植物药和一种无机药组成，在中国临床上用于治疗急性中风伴有痰热腑实（TRFS）综合征。然而，其活性成分及分子机制尚未阐明。因此，本研究旨在初步表征其化学成分，并采用整合药理学策略，包括成分分析、网络预测和实验验证，探究其药理机制。本研究采用了UPLC-QTOF-MS/MS技术描述XLCQ的化学特征，并利用基于整合药理学的网络计算研究平台（TCMIP v2.0，http://www.tcmip.cn/）辅助识别化学成分和预测针对急性中风伴有TRFS的潜在分子机制，同时使用LPS刺激的BV-2细胞验证了黄酮醇、芹菜素和木犀草素的抗神经炎症作用。总计，在XLCQ的水提物中鉴定或暂定表征了197种化学化合物，其中22种被选为可能通过调节27个相应靶点（主要涉及炎症/免疫相关通路）改善病理状态的活性成分，并且黄酮醇、芹菜素和木犀草素在蛋白质和mRNA水平上均表现出良好的抗神经炎症作用。总之，本研究首次采用整合药理学策略，通过调节27个相应靶点，描绘出22种可能改善中风伴有TRFS病理状态的成分，这可能为挖掘传统中药方剂的科学内涵提供一种高效的方法。本研究可能为XLCQ基础研究的不足提供补充。