Biological evaluation and 3D-QSAR studies of curcumin analogues as aldehyde dehydrogenase 1 inhibitors

Hui Wang; Zhiyun Du; Changyuan Zhang; Zhikai Tang; Yan He; Qiuyan Zhang; Jun Zhao; Xi Zheng

doi:10.3390/ijms15058795

Biological evaluation and 3D-QSAR studies of curcumin analogues as aldehyde dehydrogenase 1 inhibitors

Hui Wang, Zhiyun Du, Changyuan Zhang, Zhikai Tang, Yan He, Qiuyan Zhang, Jun Zhao, Xi Zheng

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	8795-8807
Number of pages	13
Journal	International journal of molecular sciences
Volume	15
Issue number	5
DOIs	https://doi.org/10.3390/ijms15058795
State	Published - May 16 2014

All Science Journal Classification (ASJC) codes

Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

Keywords

3D-QSAR
ALDH1
Curcumin
Curcumin analogues
Inhibitor

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10.3390/ijms15058795

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title = "Biological evaluation and 3D-QSAR studies of curcumin analogues as aldehyde dehydrogenase 1 inhibitors",

abstract = "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.",

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AU - Wang, Hui

AU - Du, Zhiyun

AU - Zhang, Changyuan

AU - Tang, Zhikai

AU - He, Yan

AU - Zhang, Qiuyan

AU - Zhao, Jun

AU - Zheng, Xi

PY - 2014/5/16

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AB - 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.

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