Biological evaluation and 3D-QSAR studies of curcumin analogues as aldehyde dehydrogenase 1 inhibitors.
Aldehyde dehydrogenase 1 (ALDH1) is reported as a biomarker for identifying some cancer stem cells, and down-regulation or inhibition of the enzyme can be effective in anti-drug resistance and a potent therapeutic for some tumours. In this paper, the inhibitory activity, mechanism mode, molecular docking and 3D-QSAR (three-dimensional quantitative structure activity relationship) of curcumin analogues (CAs) against ALDH1 were studied. Results demonstrated that curcumin and CAs possessed potent inhibitory activity against ALDH1, and the CAs compound with ortho di-hydroxyl groups showed the most potent inhibitory activity. This study indicates that CAs may represent a new class of ALDH1 inhibitor.
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. wanghuibetty1988@126.com.
Hui
H
Wang
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. zhiyundu@gdut.edu.cn.
Zhiyun
Z
Du
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. changyuanzhang@126.com.
Changyuan
C
Zhang
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. tzkcarlos@163.com.
Zhikai
Z
Tang
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. hxg_129@126.com.
Yan
Y
He
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. fumaihuanxue@126.com.
Qiuyan
Q
Zhang
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. junzhao60@hotmail.com.
Jun
J
Zhao
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510500, China. zhengxi08@hotmail.com.
Xi
X
Zheng
D000080924:Aldehyde Dehydrogenase 1 Family; D001665:Binding Sites; D020134:Catalytic Domain; D003474:Curcumin / Q000031:analogs & derivatives* / Q000378:metabolism; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D007527:Isoenzymes / Q000037:antagonists & inhibitors* / Q000378:metabolism; D007700:Kinetics; D062105:Molecular Docking Simulation; D021281:Quantitative Structure-Activity Relationship; D050697:Retinal Dehydrogenase / Q000037:antagonists & inhibitors* / Q000378:metabolism
D004791:Enzyme Inhibitors; D007527:Isoenzymes; D000080924:Aldehyde Dehydrogenase 1 Family; C510223:ALDH1A1 protein, human; D050697:Retinal Dehydrogenase; D003474:Curcumin