Citation: Jian-Cheng SHI, Xiao-Qian HUANG, Min LUO, Chu-Sheng HUANG. Identification of Novel and Potent Curcuminoids Inhibitors of Tubulin with Anticancer Activities by 3D-QSAR and Molecular Docking[J]. Chinese Journal of Structural Chemistry, ;2020, 39(6): 1157-1166. doi: 10.14102/j.cnki.0254-5861.2011-2545 shu

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

College of Chemistry and Material, Nanning Normal University, Nanning 530001, China

Corresponding author: Chu-Sheng HUANG, wyc666999@sina.cn
Received Date: 23 July 2019
Accepted Date: 9 January 2020

Fund Project: National Natural Science Foundation of China 21702034National Natural Science Foundation of China 21861007the Research Foundation of Education Bureau of Guangxi Province 200103YB076Natural Science Foundation of Guangxi Province 2017GXNSFBA198089

Figures(9)

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 (q²) and non-cross-validated coefficient (R²) 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.
- anticancer activity,
- tubulin,
- curcumin derivatives,
- 3D-QSAR,
- molecular docking,
- molecular design
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