虚拟原子探针随机采样法用于氨基酸结构描述及其构效关系研究  

Amino Acid Structural Descriptions Based on Random Sampling of Pseudo Atomic Probe and Its QSAR Study

作　　者：周原[1] 梅虎[2] 杨力[3] 周鹏[2] 杨善彬[3] 李志良[2] 

机构地区：[1]湖南工程学院化学化工系,湘潭411101 [2]重庆大学化学化工学院,重庆大学生物工程学院重庆400044 [3]重庆大学生物工程学院,重庆400044

出　　处：《高等学校化学学报》2007年第7期1263-1266,共4页Chemical Journal of Chinese Universities

基　　金：国家'八六三'计划项目(批准号:2006AA02Z312);生物力学与组织修复工程创新引智基地(国家111计划)项目;重庆市应用基础研究基金(批准号:01-3-6);湖南大学化学生物传感与计量学国家重点实验室基金(批准号:2005012)资助

摘　　要：考虑药物与蛋白质受体的3类非键作用模式,利用8类虚拟原子探针和MonteCarlo随机采样技术,得到了一套新的氨基酸侧链表面静电、立体及疏水势能场(ASSPF)参数.在此基础上对苦味二肽和血管舒缓激五肽进行了结构表征和QSAR研究,所建模型复相关系数R2和留一法交互检验复相关系数Q2LOOCV分别为0·8457,0·851和0·7688,0·7952,同时分析了肽链不同位置上氨基酸侧链对活性的影响,取得较好的结果.Considering the three types of non-bonding interactions between drug molecules and protein receptor molecules and using Monte Carlo＇s randomly sampling technology with eight pseudo atomic probes, a novel set amino acid descriptors for amino acid side chain surface electrostatic, steric and hydrophobic interaction potential field were developed successfully. By using these parameters, the QSAR study was performed for bitter tasting dipeptides （BT） and bradykinin potentiating pentapeptides （BPP） analogues, with R2 and Q2ocv being 0. 8457, 0. 851,0. 7688 and 0. 7952, respectively. The effects of the type of amino acid side chain and its position in sequence of peptide were analyzed, and the results show that the ASSPF could describe the structure of peptide analogues, and an unambiguous meaning and high correlation for their activity.

关 键 词：虚拟原子探针 分子表面随机采样法 氨基酸侧链表面势能场描述子 苦味二肽 血管舒缓激五肽 定量构效关系 

分 类 号：O657[理学—分析化学]