应用Discovery Studio软件预测烟酸姜黄素酯抗动脉粥样硬化的作用靶点

目的运用计算机虚拟筛选技术预测烟酸姜黄素酯抗动脉粥样硬化作用的靶标蛋白。方法查阅与动脉粥样硬化相关靶标的文献,筛选出60余种与动脉粥样硬化相关的蛋白（分子对接的受体）,再对蛋白质晶体结构数据库PDB中的目标蛋白的三维结构活性部位进行分析,采用北京创腾科技有限公司的Discovery Studio分子模拟软件包（版本3.0）中的LibDock模块将烟酸姜黄素酯（配体）与受体蛋白进行分子对接。结果以对接得出的配体在受体结合位点处的结合形式（poses≥80）和对接吻合度参数（LibDockscore≥100）作为阈值,筛选出CRP、MMP13、ACAT、CETP等11种受体蛋白与烟酸姜黄素酯存在较强的相互作用。结论该研究结果可预测烟酸姜黄素酯抗动脉粥样硬化的可能作用靶点,对该药的抗动脉粥样硬化药效学研究有一定的指导意义。

Effect target predict of nicotinic acid curcumin ester for anti-atherosclerosis by using the Discovery Studio software

Objective To predict the target protein of curcumin nicotinate in anti-atherosclerosis,by using the tech nology of computer virtual screening.Methods More than 60 kinds of proteins associated with atherosclerosis（the re ceptor of molecular docking） were screened out by consulting literature about the targets of atherosclerosis,and then the three-dimensional structure of the active site of the target proteins in the protein crystal structure database PDB was analyzed,then the Discovery Studio molecular modeling package（version 3.0） LibDock module belonged to Neotrident was applied to match with curcumin nicotinate（ligand）.Results The ligand docking drawn in the combined form of the receptor binding sites（poses ≥ 80） and kissing heterozygosity parameters（LibDockscore ≥ 100） were deemed as a threshold.In the binding experiment,CRP,MMP13,ACAT,CETP and other（counted for 11 kinds） of proteins which may exist strong interaction with curcumin nicotinate had been screened out.Conclusion Results of the study predict the target protein of curcumin nicotinate in anti-atherosclerosis,which has certain guiding significance for the pharmacodynamic study of curcumin nicotinate.