[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):22-26.
 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,(02):22-26.
点击复制

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()
分享到:

《泉州师范学院学报》[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2018年02期
页码:
22-26
栏目:
生命科学
出版日期:
2018-04-15

文章信息/Info

Title:
Molecular Docking Studies on the Interactions of 1-Methylpyrene and Its Oxygenated Metabolites with Bovine Serum Albumin
文章编号:
1009-8224(2018)02-0022-05
作者:
张静12蔡凯乐1张舒怀1上官桂珍1崔滢1丁丽惠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 Jing12CAI Kaile1ZHANG Shuhuai1SHANGGUAN Guizhen1CUI Ying1 DING Lihui1
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 1-甲基芘 牛血清白蛋白 相互作用
Keywords:
molecular docking 1-methylpyrene bovine serum albumin(BSA) interactions
分类号:
O657; O625
文献标志码:
A
摘要:
应用分子对接法研究了1-甲基芘(1-MPyr)及其含氧代谢物1-羟甲基芘(1-OHMP)和1-芘甲酸(1-PCA)与牛血清白蛋白(BSA)的相互作用.结果表明:3种小分子与BSA的亲和能力的强弱顺序为1-OHMP<1-MPyr<1-PCA; 1-MPyr结合在BSA的IIA域和IIIA域之间,而1-OHMP和1-PCA均结合在BSA的IB域; 结合位点周围与1-MPyr、1-OHMP和1-PCA产生相互作用的主要氨基酸残基数目分别为6、5和6; 1-MPyr与BSA主要靠疏水作用力结合,而1-OHMP及1-PCA与BSA的结合作用力主要为疏水作用力和静电作用力,且1-PCA还与Leu115残基形成了键长为0.21 nm的氢键.
Abstract:
The interactions of 1-methylpyrene(1-MPyr),its oxygenated metabolites 1-hydroxymethylpyrene(1-OHMP)and 1-pyrenecarboxylic acid(1-PCA)with bovine serum albumin(BSA)were investigated log using molecular docking methods.The results showed that the binding ability of the three small molecules with BSA was in the order of 1-OHMP <1-MPyr <1-PCA.1-MPyr was located between the subdomain IIA and IIIA of BSA,while both 1-OHMP and 1-PCA were located in the subdomain IB.The numbers of the main amino acid residues interacting with 1-MPyr,1-OHMP and 1-PCA were 6,5 and 6,respectively.The binding of 1-MPyr with BSA was dominated by hydrophobic interactions,while the binding of 1-OHMP and 1-PCA with BSA were mainly favored by hydrophobic interactions and electrostatic forces.Moreover,one hydrogen bond was formed between 1-PCA and Leu115 residue,with the bond length of 0.21 nm.

参考文献/References:

[1] LIU B,XUE Z,ZHU X,et al.Long-term trends(1990-2014),health risks,and sources of atmospheric polycyclic aromatic hydrocarbons(PAHs)in the U.S.[J].Environ Pollut,2017,220(Pt B):1171-1179.
[2] YIN F,JOHN G F,HAYWORTH J S,et al.Long-term monitoring data to describe the fate of polycyclic aromatic hydrocarbons in Deepwater Horizon oil submerged off Alabama's beaches[J].Scien Total Environ,2015,508:46-56.
[3] HONG W J,JIA H,LI Y F,et al.Polycyclic aromatic hydrocarbons(PAHs)and alkylated PAHs in the coastal seawater,surface sediment and oyster from Dalian,Northeast China[J].Ecotoxicol Environ Saf,2016,128:11-20.
[4] ALHARBI H A,MORANDI G,GIESY J P,et al.Effect of oil sands process-affected water on toxicity of retene to early life-stages of Japanese medaka(Oryzias latipes)[J].Aquat Toxicol,2016,176:1-9.
[5] LEE S,SHIN W H,HONG S,et al.Measured and predicted affinities of binding and relative potencies to activate the AhR of PAHs and their alkylated analogues[J].Chemosphere,2015,139:23-29.
[6] MOORTHY B,CHU C,CARLIN D J.Polycyclic aromatic hydrocarbons:from metabolism to lung cancer[J].Toxicol Sci,2015,145(1):5-15.
[7] SUN Q,YANG H,TANG P,et al.Interactions of cinnamaldehyde and its metabolite cinnamic acid with human serum albumin and interference of other food additives[J].Food Chem 2018,243(Supplement C):74-81.
[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.Molecular interaction of inorganic mercury(II)with catalase:a spectroscopic study in combination with molecular docking[J].Rsc Adv,2015,5(97):79874-79881.
[10] 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.
[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] CHEN L F,ZHANG J,ZHU Y X,et al.Molecular interactions of 1-hydroxypyrene with catalase revealed by spectroscopic methods combined with molecular docking[J].Chem J Chinese U,2015,36(12):2394-2401.
[13] ZHANG J,CHEN W X,ZHANG W,et al.Interaction of 1-hydroxypyrene with BSA using fluorescence anisotropy and synchronous fluorescence analysis methods[J].Chem J Chinese U,2015,36(8):1511-1516.
[14] SUDLOW G D,BIRKETT D J,WADE D N.Further characterization of specific drug binding sites on HSA[J].Mol Pharmacol,1976,12(6):1052-1061.
[15] ZSILA F.Subdomain IB is the third major drug binding region of human serum albumin: toward the three-sites model[J].MolPharm,2013,10(5):1668-1682.
[16] BRUNMARK P,HAEEIMAN S,SKIPPER P L,et al.Identification of subdomain IB in human serum albumin as a major binding site for polycyclic aromatic hydrocarbon epoxides[J].Chem Res Toxico,1997,10(8):880-886.

备注/Memo

备注/Memo:
收稿日期:2018-01-16
作者简介:张静(1989-),女,河南漯河人,讲师,博士,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); 福建省教育厅中青年教师教育科研项目(JAT170841); 厦门大学嘉庚学院大学生创新创业训练计划项目(201713469032,201813469017)
更新日期/Last Update: 2018-04-15