摘要
目的：通过分子对接探讨射干中异黄酮成分与RORγt的作用机制。方法：采用autodock vina1. 0分子对接软件,以PDB编码为3B0W的共结晶复合物作为受体模板,建立RORγt的活性位点,并对射干中8种异黄酮活性成分进行分子对接研究。结果：野鸢尾黄素、白射干素、野鸢尾苷、次野鸢尾黄素、鸢尾甲黄素A、鸢尾甲黄素B、射干苷、鸢尾黄素与RORγt分子对接的亲和能值分别为-7. 1 kcal/mol、-7. 6 kcal/mol、-7 kcal/mol、-7. 1 kcal/mol、-7. 1 kcal/mol、-7. 1 kcal/mol、-7. 7 kcal/mol和-7. 1 kcal/mol,且均能作用于以ARG367、PHE377和HIS479等氨基酸残基组成的活性位点。结论：野鸢尾黄素等8种异黄酮成分均能与转录因子RORγt进行对接,根据对接位点信息可以预测该类化合物抑制RORγt的活性作用机制。
Objective： To explore the mechanism of isoflavones from Shegan and RORγt by molecular docking. Methods： The autodock vina 1. 0 molecular docking program and a co-crystal complex of the PDB code of 3 B0 W as a receptor template was adopted to establish the active site of RORγt. The molecular docking of eight isoflavones active components in Shegan was also studied. Results： Eight isoflavones such as irigenin,dichotomitin,iridin,irisflorentin,iristectorigenin A,iristectorigenin B,tectoridin,tectorigenin could bind to RORγt by high affinity scores with-7. 1 kcal/mol,-7. 6 kcal/mol,-7 kcal/mol,-7. 1 kcal/mol,-7. 1 kcal/mol,-7. 1 kcal/mol,-7. 7 kcal/mol and-7. 1 kcal/mol,respectively. All of them can act on the active sites composed of amino acid residues such as ARG367,PHE377 and HIS479. Conclusion： Eight kinds of isoflavones such as irigenin can be docked with the transcription factor RORγt,and the mechanism of inhibiting the activity of RORγt can be predicted based on the docking site information.
作者
王晓月
温雯
张颖
WANG Xiaoyue;WEN Wen;ZHANG Ying(Liaoning University of Traditional Chinese Medicine,Shenyang 110032,Liaoning,China;Liaoning Academy of Chinese Medicine,Shenyang 110034,Liaoning,China)
出处
《辽宁中医杂志》
CAS
2018年第10期2149-2151,I0002,共4页
Liaoning Journal of Traditional Chinese Medicine
基金
国家“十三五”重大新药创制(2017zx09301019)
辽宁省自然科学基金项目(2015020387)
