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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2015,Vol.31>> Issue(12)>> 2395-2404     doi: 10.3866/PKU.WHXB201510142         中文摘要
BIOPHYSICAL CHEMISTRY
Molecular Docking and Receptor-Based 3D-QSAR Studies on Aromatic Thiazine Derivatives as Selective Aldose Reductase Inhibitors
ZHANG Shu-Zhen, ZHENG Chao, ZHU Chang-Jin
School of Chemical Engineering and Environment, Beijing Institute of Technology, Beijing 100081, P. R. China
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Aromatic thiazine derivatives were proved to be potent aldose reductase inhibitors (ARIs) with high selectivity for aldose reductase (ALr2) over aldehyde reductase (ALR1). Molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies are conducted on a dataset of 44 molecules to explore the interactions between aromatic thiazine derivatives and ALr2. The superposition of ALr2 and ALR1 active sites indicate that residues Leu 300 and Cys 298 from ALr2 may explain the good selectivity of the most active compound 1m. The comparative molecular field analysis (CoMFA) model (q2 = 0.649, r2 = 0.934; q2: cross-validated correlation coefficient, r2: non-cross-validated correlation coefficient) and comparative molecular similarity indices analysis (CoMSIA) model (q2 = 0.746, r2 = 0.971), based on the docking conformations of these compounds, are obtained to identify the key structures impacting their inhibitory potencies. The predictive power of the developed models is further validated by a test set of seven compounds, resulting in predictive rPred2 values of 0.748 for CoMFA and 0.828 for CoMSIA. 3D contour maps, drawn from 3D-QSAR models, reveal that future modifications of substituents at the C3 and C4 positions of the benzyl ring and the C5 and C7 positions of the benzothiazine-1,1-dioxide core might be favorable for improving the biological activity, which are in good accordance with the C7 modification results reported in our earlier work. The information rendered by 3DQSAR models could be helpful in the rational design of novel ARIs with good inhibitory activity to treat diabetic complications in the future.



Keywords: Aldose reductase inhibitor   Molecular docking   3D-QSAR   Selectivity   Aromatic thiazine derivative  
Received: 2015-08-10 Accepted: 2015-10-12 Publication Date (Web): 2015-10-14
Corresponding Authors: ZHU Chang-Jin Email: zcj@bit.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (21272025) and Science and Technology Commission of Beijing, China (Z131100004013003).

Cite this article: ZHANG Shu-Zhen, ZHENG Chao, ZHU Chang-Jin. Molecular Docking and Receptor-Based 3D-QSAR Studies on Aromatic Thiazine Derivatives as Selective Aldose Reductase Inhibitors[J]. Acta Phys. -Chim. Sin., 2015,31 (12): 2395-2404.    doi: 10.3866/PKU.WHXB201510142

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58. CHEN Tian, WANG Tao, WANG Dao-Jun, ZHAO Jian-Qing, DING Xiao-Chun, WU Shi-Chao, XUE Hai-Rong, HE Jian-Ping.Selective Adsorption Behavior of Cu(II) and Cr(VI) Heavy Metal Ions by Functionalized Ordered Mesoporous Carbon[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3249-3256
59. SHEN Bo-Xiong, LIU Ting.Deactivation of MnOx-CeOx/ACF Catalysts for Low-Temperature NH3-SCR in the Presence of SO2[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3009-3016
60. XU Hai-Di, QIU Chun-Tian, ZHANG Qiu-Lin, LIN Tao,GONG Mao-Chu, CHEN Yao-Qiang.Influence of Tungsten Oxide on Selective Catalytic Reduction of NOx with NH3 over MnOx -CeO2 /ZrO2-TiO2Monolith Catalyst[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2449-2454
61. MAO Dong-Sen, GUO Qiang-Sheng, MENG Tao.Effect of Magnesium Oxide Modification on the Catalytic Performance of Nanoscale HZSM-5 Zeolite for the Conversion of Methanol to Propylene[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2242-2248
62. ZHANG Xiang, MA Cong-Cong, ZHANG Xue-Jun, SHAO Xiao-Hong, CAO Da-Peng.Adsorption Separation of a Small Amount of 1,1,1,2-Tetrafluoroethane in Air Using Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1637-1642
63. ZHANG Yuan, CHEN Ya-Dong, YOU Qi-Dong, ZOU Li-Yun, YANG Yan.Homology Modeling and Molecular Docking Studies on the Selectivity of HDAC1/HDAC8[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1676-1686
64. ZHENG Chun-Song, XU Xiao-Jie, LIU Xian-Xiang, YE Hong-Zhi.Computational Pharmacology of Jingzhi Tougu Xiaotong Granule in Preventing and Treating Osteoarthritis[J]. Acta Phys. -Chim. Sin., 2010,26(03): 775-783
65. MAO Dong-Sen, GUO Qiang-Sheng, MENG Tao, LU Guan-Zhong.Effect of Hydrothermal Treatment on the Acidity and Catalytic Performance of Nanosized HZSM-5 Zeolites for the Conversion of Methanol to Propene[J]. Acta Phys. -Chim. Sin., 2010,26(02): 338-344
66. LI Bo, LIU Ming, HU Wen-Xiang.Molecular Docking and Molecular Dynamics Simulations of Fentanyl Analogs Binding to μ-Opioid Receptors[J]. Acta Phys. -Chim. Sin., 2010,26(01): 206-214
67. LIU Tao, SUN Mao-Tang, DONG Xiao-Wu, REN Xin, YANG Xin, DU Li-Lin, HU Yong-Zhou.Structure-Based Drug Design, Synthesis and Antitumor Activities of Novel CDK7 Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2107-2112
68. JIANG Yu-Ren, XU Hui, CHEN Fang-Jun, MA Guan-Jun.Molecular Docking of the Acetylcholinesterase Inhibitor Corydaline and Virtual Screening of Open Ring Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1379-1384
69. LV Wen, LV Wei, NIU Yan, LEI Xiao-Ping.HomologyModeling andMolecular Docking on Muscarinic M1 Receptor[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1259-1266
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72. WANG Li-Juan, LIU Gou-Sheng, SONG Xing-Fu, YU Jian-Guo.Molecular Modeling for Selective Adsorption of Halite with Dodecylmorpholine[J]. Acta Phys. -Chim. Sin., 2009,25(05): 963-969
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77. ZHONG Yi-Jun; XU Xiao-Hua; XIAO Qiang; JIANG Li; ZHU Wei-Dong; MA Chun-An.Selective Oxidation of Carbon Monoxide and Ethene Mixture on Zeolite NaA Membranes Coated Catalysts[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1875-1878
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