Theoretical Studies on Interaction Mode Between Human 2-Amino 3-Carboxymuconate 6-Semialdehyde Decarboxylase and Substrate and Inhibitor

Chem. J. Chinese Universities

• 研究论文 • Previous Articles Next Articles

Theoretical Studies on Interaction Mode Between Human 2-Amino 3-Carboxymuconate 6-Semialdehyde Decarboxylase and Substrate and Inhibitor

CHU Hui-Ying, ZHENG Qing-Chuan, ZHAO Yong-Shan, ZHANG Hong-Xing*

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Jilin University, Changchun 130023, China

Received:2008-09-19 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: The three dimensional structure of human 2-amino 3-carboxymuconate 6-semialdehyde Decarboxylase(hACMSD) was modeled and refined with homology modeling and molecular dynamics. And then, this model was assessed by Profile-3D and Procheck, which confirmed the refined model was reliable. The complex structures of the substrate or inhibitor with hACMSD were obtained and investigated through ligand-receptor docking studies by means of Affinity. The binding pattern predicted by the Affinity module reveals some important residues interacted with substrate or inhibitor, and provides a further refinement of the hACMSD/ inhibitor binding interaction as a basis for new structure-based design efforts.

Key words: 2-Amino 3-carboxymuconate 6-semialdehyde Decarboxylase(ACMSD), Molecular dynamics simulation, Docking, Homology modeling

CLC Number:

O641

TrendMD:

CHU Hui-Ying, ZHENG Qing-Chuan, ZHAO Yong-Shan, ZHANG Hong-Xing*. Theoretical Studies on Interaction Mode Between Human 2-Amino 3-Carboxymuconate 6-Semialdehyde Decarboxylase and Substrate and Inhibitor[J]. Chem. J. Chinese Universities, doi: .

[1]	GAO Zhiwei, LI Junwei, SHI Sai, FU Qiang, JIA Junru, AN Hailong. Analysis of Gating Characteristics of TRPM8 Channel Based on Molecular Dynamics [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220080.
[2]	HU Bo, ZHU Haochen. Dielectric Constant of Confined Water in a Bilayer Graphene Oxide Nanosystem [J]. Chem. J. Chinese Universities, 2022, 43(2): 20210614.
[3]	ZHANG Mi, TIAN Yafeng, GAO Keli, HOU Hua, WANG Baoshan. Molecular Dynamics Simulation of the Physicochemical Properties of Trifluoromethanesulfonyl Fluoride Dielectrics [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220424.
[4]	LI Congcong, LIU Minghao, HAN Jiarui, ZHU Jingxuan, HAN Weiwei, LI Wannan. Theoretical Study of the Catalytic Activity of VmoLac Non-specific Substrates Based on Molecular Dynamics Simulations [J]. Chem. J. Chinese Universities, 2021, 42(8): 2518.
[5]	LEI Xiaotong, JIN Yiqing, MENG Xuanyu. Prediction of the Binding Site of PIP₂ in the TREK-1 Channel Based on Molecular Modeling [J]. Chem. J. Chinese Universities, 2021, 42(8): 2550.
[6]	ZENG Yonghui, YAN Tianying. Vibrational Density of States Analysis of Proton Hydration Structure [J]. Chem. J. Chinese Universities, 2021, 42(6): 1855.
[7]	QI Renrui, LI Minghao, CHANG Hao, FU Xueqi, GAO Bo, HAN Weiwei, HAN Lu, LI Wannan. Theoretical Study on the Unbinding Pathway of Xanthine Oxidase Inhibitors Based on Steered Molecular Dynamics Simulation [J]. Chem. J. Chinese Universities, 2021, 42(3): 758.
[8]	LIU Aiqing, XU Wensheng, XU Xiaolei, CHEN Jizhong, AN Lijia. Molecular Dynamics Simulation of Polymer/rod Nanocomposite [J]. Chem. J. Chinese Universities, 2021, 42(3): 875.
[9]	SHUAI Die, ZHAO Meijuan, CHEN Bingnian, WANG Li. Inhibitory Effect of Four Kinds of Keegin-type Phosphomolybdate on Tyrosinase and Melanin Formation and Its Antioxidant Activities [J]. Chem. J. Chinese Universities, 2021, 42(12): 3579.
[10]	YANG Ju, SU Lijiao, LI Canhua, LU Jiajia, YANG Junli, GU Jie, YANG Li, YANG Lijuan. Host-guest Complexation Behavior of Nardosinone and Water-soluble Phosphate Salt Pillar［6］arene [J]. Chem. J. Chinese Universities, 2021, 42(10): 3099.
[11]	ZHANG Aiqin, WANG Man, SHEN Gangyi, JIN Jun. Interactions Between Polybrominated Diphenyl Ethers and Human Serum Albumin Using SPR and Molecular Docking [J]. Chem. J. Chinese Universities, 2020, 41(9): 2054.
[12]	WANG Lianping,LI Qingjie,LIU Xiaoyan,REN Yueying,YANG Xiuwei. Screening of Cholinesterase Inhibitors in Fructus Evodiae Alkaloids Based on UFLC-MS/molecular Simulation ^† [J]. Chem. J. Chinese Universities, 2020, 41(1): 111.
[13]	QU Siying, XU Qin. Different Roles of Some Key Residues in the S4 Pocket of Coagulation Factor Xa for Rivaroxaban Binding ^† [J]. Chem. J. Chinese Universities, 2019, 40(9): 1918.
[14]	WANG Xiaoxia, MA Litong, NIE Zhihua, WANG Zhengde, CUI Jinlong, ZHAO Wenyuan, SAI Huazheng. Interaction Between Fulvic Acid and Pepsin Investigated by Multispectral and Molecular Docking Simulation ^† [J]. Chem. J. Chinese Universities, 2019, 40(9): 1840.
[15]	MA Yucong, FAN Baomin, WANG Manman, YANG Biao, HAO Hua, SUN Hui, ZHANG Huijuan. Two-step Preparation of Trazodone and Its Corrosion Inhibition Mechanism for Carbon Steel [J]. Chem. J. Chinese Universities, 2019, 40(8): 1706.

Theoretical Studies on Interaction Mode Between Human 2-Amino 3-Carboxymuconate 6-Semialdehyde Decarboxylase and Substrate and Inhibitor

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments