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

Ping Wang; Shuang Wang; Hong Chen; Xiaofang Deng; Luoqi Zhang; Haiyu Xu; Hongjun Yang

doi:10.3389/fphar.2021.598200

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

Front Pharmacol. 2021 Jul 15:12:598200. doi: 10.3389/fphar.2021.598200. eCollection 2021.

Authors

Ping Wang¹, Shuang Wang^{1

2}, Hong Chen^{1

3}, Xiaofang Deng¹, Luoqi Zhang¹, Haiyu Xu^{1

4}, Hongjun Yang⁵

Affiliations

¹ Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
² College of Pharmacy, Heilongjiang University of Chinese Medicine, Harbin, China.
³ College of Traditional Chinese Medicine, Shenyang Pharmaceutical University, Shenyang, China.
⁴ Shaanxi Institute of International Trade and Commerce, Xianyang, China.
⁵ Experimental Research Center, China Academy of Chinese Medical Sciences, Beijing, China.

Abstract

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.

Keywords: TCMIP; Tanre Fushi syndrome; UPLC-QTOF-MS/MS; Xinglou Chengqi decoction; integrative pharmacology strategy.