川陈皮素潜在药效靶标预测及多维药理作用分析

目的预测中药活性成分川陈皮素的潜在靶标并进行分子对接验证,探讨其多维药理作用。方法运用反向分子对接服务器PharmMapper将川陈皮素与2241个人类蛋白靶标分别对接,选取Normalized Fit Score打分值前15的靶蛋白,采用Systemsdock Web Site平台对具有疾病治疗价值的主要靶蛋白进行正向分子对接验证。结果川陈皮素与成纤维细胞激活蛋白(Seprase)、网织红细胞-4受体(Reticulon-4 recoptor)、组织蛋白酶L2(CathepsinL2)3个靶蛋白结合较好,对接分数分别为5.215、5.227、6.090。靶蛋白药效团模型与川陈皮素分子特征一致,分子对接显示川陈皮素与靶蛋白核心氨基酸有相互作用。结论川陈皮素与Seprase、Reticulon-4 recoptor、CathepsinL23个重要靶蛋白结合强度较好,具有抗癌、抗氧化、抗炎、抗血栓形成等药理作用。

PREDICTION OF POTENTIAL PHARMACODYNAMICS TARGET OF NOBILETIN AND ANALYSIS OF ITS MULTI-DIMENSIONAL PHARMACOLOGICAL ACTION

Objective: To predict and carry molecular docking verification of the potential target of the active product of traditional Chinese medicine nobiletin, to explore its multidimensional pharmacological effects.Methods: The reverse molecular docking server PharmMapper was used to dock nobiletin and 2241 human protein targets respectively, then the top 15 target proteins in Normalized Fit Score evaluation were selected to perform positive molecular docking verification by using Systemsdock Web Site platform.Results: Nobiletin combined well with 3 target proteins as Seprase, Reticulon-4 recoptor, and CathepsinL2 with the docking scores of 5.215, 5.227, and 6.090 respectively. The target protein pharmacophore model was consistent with the molecular characteristics of nobiletin. Molecular docking showed that there was interaction between nobiletin and the target protein core amino acids.Conclusion: Nobiletin has good binding strength with three important target proteins as Seprase, Reticulon-4 recoptor, CathepsinL2, and has anti-cancer, anti-oxidation, anti-inflammatory, anti-thrombosis and other pharmacological effects.