Identification of Novel and Potent Curcuminoids Inhibitors of Tubulin with Anticancer Activities by 3D-QSAR and Molecular Docking  

作　　者：SHI Jian-Cheng HUANG Xiao-Qian LUO Min HUANG Chu-Sheng 施建成;黄筱茜;罗敏;黄初升(College of Chemistry and Material,Nanning Normal University,Nanning 530001,China)

机构地区：[1]College of Chemistry and Material,Nanning Normal Universiy,Nanning 530001,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第6期1157-1166,共10页结构化学（英文）

基　　金：Supported by National Natural Science Foundation of China (21702034;21861007);the Research Foundation of Education Bureau of Guangxi Province (200103YB076);Natural Science Foundation of Guangxi Province (2017GXNSFBA198089);“BAGUI Scholar” Program of Guangxi Province of China。

摘　　要：The three-dimensional quantitative structure-activity relationships(3D-QSAR)for 37 curcumin derivatives were constructed by CoMFA and CoMSIA methods,respectively.The results showed that the cross validated coefficient(q^2)and non-cross-validated coefficient(R^2)were 0.711,0.962 in CoMFA model and 0.774,0.856 in CoMSIA model,respectively,which suggests that two models are robust and have good exterior predictive capabilities.Based on these two models and the binding mode with tubulin,nine novel curcuminoids inhibitors which could exhibit much higher anticancer potency and efficiently occupy the colchicine binding site of tubulin,were designed.We expect that the results in this paper have the potential to facilitate the process of design and to develop new potent curcumin derivatives with stronger anticancer activities.

关 键 词：anticancer activity TUBULIN curcumin derivatives 3D-QSAR molecular docking molecular design 

分 类 号：R285[医药卫生—中药学]