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目的:用分子对接、分子动力学模拟和结合自由能计算结合的方法探讨柴胡-黄芩配伍治疗酒精性肝损伤的作用靶点。方法:以环氧化酶-2(COX-2)为作用靶点,以柴胡和黄芩中主要活性成分柴胡皂苷A、柴胡皂苷D、黄芩苷、黄芩素为研究对象,采用分子对接、分子动力学模拟和结合自由能计算结合的方法研究柴胡与黄芩配伍抗酒精性肝损伤的作用机制。结果:柴胡与黄芩起作用的靶点不同,在以COX-2为酒精性肝损伤的治疗靶点时,柴胡-黄芩配伍中的黄芩起主要作用。结论:黄芩素与COX-2的结合能力最强,是起主要作用的中药活性成分。
OBJECTIVE: To explore the therapeutic targets of compatibility of Bupleurum chinense and Scutellaria baicalensis Georgi in the treatment of alcoholic liver injury by molecular docking, molecular dynamics simulation and calculation of combined free energy. Methods: Cyclooxygenase-2 (COX-2) was used as a target. The main active components of Bupleurum and Scutellariae were selected from saikosaponin A, saikosaponin D, baicalin and baicalein Molecular dynamics simulation and the combination of free energy calculation combined with the Bupleurum and Scutellaria compatibility of alcoholic liver injury mechanism of action. Results: Radix Bupleuri and Radix Scutellariae had different targets of action. Radix scutellariae radix Scutellariae played a major role in the treatment of alcoholic liver injury with COX-2. Conclusion: Baicalein has the strongest binding ability with COX-2 and is the active ingredient of traditional Chinese medicine.