摘要
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。
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 phaxmacophore 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, Cathepsin L2, and has anti-cancer, anti-oxidation, anti-inflammatory, anti-thrombosis and other pharmacological effects.
作者
李跃文
朱斌
刘志强
王博龙
LI Yue-wen;Zhu Bin;LIU Zhi-qiang;WANG Bo-long(School of Chemical and Biological Engineering,Yichun University,Yichun,Jiangxi 336000,China)
出处
《井冈山大学学报（自然科学版）》
2018年第5期73-80,共8页
Journal of Jinggangshan University (Natural Science)
基金
江西省"2011协同创新中心"(天然药物活性成分研发与应用)
江西省教育厅科技计划项目(GJJ12596)
关键词
川陈皮素
反向分子对接
药效团模型
靶蛋白
nobiletin
reverse molecular docking
pharmacophore model
target protein
