[1]张静,周亮,张舒怀,等.三种甲基芘及其羟基代谢物与CAT的相互作用[J].泉州师范学院学报,2019,(06):7-11.
 ZHANG Jing,ZHOU Liang,ZHANG Shuhuai,et al.Interactions of Three Methylpyrenes and Their Hydroxyl Metabolites with Catalase[J].,2019,(06):7-11.
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三种甲基芘及其羟基代谢物与CAT的相互作用()
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《泉州师范学院学报》[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2019年06期
页码:
7-11
栏目:
化学·生命科学
出版日期:
2019-12-15

文章信息/Info

Title:
Interactions of Three Methylpyrenes and Their Hydroxyl Metabolites with Catalase
文章编号:
1009-8224(2019)06-0007-05
作者:
张静12周亮12张舒怀1何媛超群1上官桂珍1崔滢1
1. 厦门大学嘉庚学院,福建 漳州 363105; 2. 河口生态安全与环境健康福建省高校重点实验室,福建 漳州 363105
Author(s):
ZHANG Jing12 ZHOU Liang12 ZHANG Shuhuai1 HE Yuanchaoqun SHANGGUAN Guizhen1 CUI Ying1
1.Tan Kah Kee College, Xiamen University, Fujian 363105,China; 2.Key Laboratory of Estuarine Ecological Security and Environmental Health, Fujian 363105,China
关键词:
分子对接法 甲基芘 羟甲基芘 过氧化氢酶 相互作用
Keywords:
molecular docking methylpyrene hydroxymethylpyrene catalase(CAT) interactions
分类号:
O657; O625
文献标志码:
A
摘要:
应用分子对接法研究了取代基位置不同的3种甲基芘及其相应的3种羟甲基芘与过氧化氢酶(Catalase,CAT)的相互作用,并从分子层面比较其差异. 结果表明,6种小分子的结合位点均位于靠近CAT活性中心的同一区域,但各小分子在结合区域内的分子朝向不同; 6种小分子与CAT的结合能力强弱顺序为2-OHMP <1-OHMP<2-MPyr<4-OHMP<1-MPyr<4-MPyr; 甲基芘及羟甲基芘主要依靠疏水作用力与CAT结合,此外甲基芘与CAT之间还存在π-π堆积作用,而羟甲基芘与CAT之间则还存在氢键作用力和/或π-π堆积作用; 疏水性是影响甲基芘及羟甲基芘与CAT相互作用的主要因素,而取代基位置的影响也不可忽略.
Abstract:
The interaction of three methylpyrenes with different substituent sites and the corresponding three hydroxymethylpyrenes with catalase(CAT)was investigated using molecular docking method. The results show that the six small molecules were bound in the same region which closes to the active center of CAT, but the orientation of different small molecules in the binding region is different.The binding ability of the six small molecules to CAT is in the order of 2-OHMP<1-OHMP<2-MPyr<4-OHMP<1-MPyr<4-MPyr; methylpyrenes and hydroxymethylpyrenes mainly bind with CAT through hydrophobic interaction, in addition, π-π stacking exists in methylpyrenes-CAT and hydrogen bonding and/or π-π stacking exist in hydroxymethylpyrenes-CAT.Hydrophobicity is the main factor affecting the interaction of methylpyrenes and hydroxymethylpyrenes with CAT, while the effect of the substituent site is not negligible.

参考文献/References:

[1] KANG H J, JUNG Y, KWON J H. Changes in ecotoxicity of naphthalene and alkylated naphthalenes during photodegradation in water[J]. Chemosphere, 2019, 222:656-664.
[2] SOLIMAN Y S, ALANSARI E M A, SERICANO J L, et al. Spatio-temporal distribution and sources identifications of polycyclic aromatic hydrocarbons and their alkyl homolog in surface sediments in the central Arabian Gulf[J]. Sci Total Environ, 2019, 658:787-797.
[3] TEHRANI H S, MOOSAVI-MOVAHEDI A A. Catalase and its mysteries[J]. Prog Biophys Mol Bio, 2018, 140:5-12.
[4] BHAGAVATULA M, CHUN C, CARLIN D J. Polycyclic aromatic hydrocarbons:From metabolism to lung cancer[J]. Toxicol Sci, 2015, 145(1):5-15.
[5] WU T Q, WU Q, GUAN S Y, et al. Binding of the environmental pollutant naphthol to bovine serum albumin[J]. Biomacromolecules, 2007, 8(6):1899-1906.
[6] 张静. 典型PAHs及其代谢产物与血清白蛋白的相互作用及环糊精对其调控机制研究[D].厦门:厦门大学, 2016.
[7] 张静, 蔡凯乐, 张舒怀, 等. 分子对接法研究1-甲基芘及其含氧代谢物与BSA的相互作用[J]. 泉州师范学院学报, 2018,36(2):27-31.
[8] ZHUANG S L, WANG H F, DING K K, et al. Interactions of benzotriazole UV stabilizers with human serum albumin:atomic insights revealed by biosensors, spectroscopies and molecular dynamics simulations[J]. Chemosphere, 2016,144:1050-1059.
[9] CHEN L F, ZHANG J, ZHU Y X, et al. Interaction of chromium(III)or chromium(VI)with catalase and its effect on the structure and function of catalase:an in vitro study[J]. Food Chem, 2018, 244:378-385.
[10] SAIKIA S, BORDOLOI M. Molecular docking:challenges, advances and its use in drug discovery perspective[J]. Curr Drug Targets, 2019,20(5):501-521.
[11] SALENTIN S, SCHREIBER S, HAUPT V J, et al. PLIP:fully automated protein-ligand interaction profiler[J]. Nucleic Acids Res, 2015,43(W1):443-447.
[12] TODOROV M, MOMBELLI E, AIT-AISSA S, et al. Androgen receptor binding affinity:a QSAR evaluation[J]. Sar Qsar Environ Res, 2011,22(3/4):265-291.

相似文献/References:

[1]张静,蔡凯乐,张舒怀,等.分子对接法研究1-甲基芘及其含氧代谢物与BSA的相互作用[J].泉州师范学院学报,2018,(02):22.
 ZHANG Jing,CAI Kaile,ZHANG Shuhuai,et al.Molecular Docking Studies on the Interactions of 1-Methylpyrene and Its Oxygenated Metabolites with Bovine Serum Albumin[J].,2018,(06):22.

备注/Memo

备注/Memo:
收稿日期:2019-05-22
作者简介:张静(1989-),女,河南漯河人,博士,副教授,从事环境化学、污染物与生物大分子的相互作用研究.
基金项目:福建省自然科学基金(2018J05024); 福建省高校“杰出青年科研人才培育计划”项目(闽教科〔2018〕47号); 厦门大学嘉庚学院大学生创新创业训练计划项目基金(201713469032,201913469149)
更新日期/Last Update: 2019-12-15