改进的Reed分子参数及其对多酸抗肿瘤活性的表达  

Revised Reed’s molecuar parameter and its use in expressing the antitumor activity of polyoxometalates

作　　者：邓小强[1] 卢云[2] 袁支润[3] 肖慎修[4] 向明礼[1] 

机构地区：[1]四川大学化工学院,成都610065 [2]四川大学科技产业集团,成都610065 [3]四川大学生物力学所,成都610065 [4]四川大学化学学院,成都610064

出　　处：《西南民族大学学报（自然科学版）》2008年第2期312-316,共5页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：四川省应用基础研究项目(02SY029-118)

摘　　要：根据Klopman和Iczqowski等关于"原子的一些性质在分子中仍然得以保留"的研究结果,运用Sanderson电负性均衡原理,并借用Ichikawa加权调和平均电负性模型和Parr等的离子电负性计算公式,将密度泛函理论离散变分方法对抗肿瘤多酸的计算结果融入Reed分子参数计算中,建立了包含研究对象三维构象信息的Reed分子参数计算新方法.用该法计算得到的抗肿瘤多酸阴离子的分子片参数,能恰当地与Anderson型和Linqvist型多酸的抗肿瘤活性关联.In order to express the antitumor activity of polyoxometalates, a new method of calculating Reed＇s molecular parameter is put forward. It is set up by merging Sanderson＇ electronegativity equalization principle, Ichikawa＇s weighted harmonic mean eleetronegativity scale, Parr＇s formula of ion electronegativity, and net charge of atoms in polyoxometalate from calculating of Density Function Theory with Discrete Variational Method into Reed＇s parameter calculation. The merging is based on the results of Klopman and Iczqowski about ＂atomic properties are remained in molecular systems＂. Now the parameter including three-dimension configuration information of the investigated molecular fragment can correlate with the antitumor activity of Anderson type and Lindqvist type polyoxometalates adequately.

关 键 词：电负性 基团电负性 抗肿瘤多酸 构效关系研究 

分 类 号：TQ460.1[化学工程—制药化工]