植物源蛋白酶体抑制剂的分子对接研究  

Molecular Docking of Proteasome Inhibitors from Plant

作　　者：钟广蓉[1] 邓乾民[1] 李星月[1] 林森[1] 孙清[1] 时国庆[1] 

机构地区：[1]北京科技大学应用科学学院生物科学与技术系,北京100083

出　　处：《科学技术与工程》2009年第11期3057-3059,共3页Science Technology and Engineering

摘　　要：利用Autodock分子对接软件预测了左旋紫草素、雪胆甲素、靛玉红、高三尖杉酯碱、脱水穿心莲内酯5种化合物与蛋白酶体β5亚基的结合能力,并考察了上述5种化合物对纯化20S蛋白酶体糜蛋白酶样活性的抑制作用,研究表明,化合物和蛋白酶体β5亚基的预测结合自由能与实测的抑制活性线形相关。证明分子对接技术是筛选蛋白酶体抑制剂的一种有效的方法。Molecular docking software Autodock was utilized for the prediction of the binding capacity of the shikonin, indirubin, harringtonine, dehydroandrographolide and cucurbitacin with the proteasome 135 subunit respectively. The inhibition potency of those 5 compounds to the chymotrypsin-like activity of purified 20S proteasome were also investigated. Results shown that the predicted binding free energy were in linear correlation with the measured inhibitory activity. This study indicate that molecular docking techniques is an effective method for proteasome inhibitor hunting.

关 键 词：蛋白酶体抑制剂 分子对接 抗癌药物 

分 类 号：R917[医药卫生—药物分析学] TQ460.72[医药卫生—药学]