Raman Spectra Enhancement of Dioxin-like Polychlorinated Biphenyls (PCBs) Based on Molecular Docking

XIN Mei-ling; QIU You-li; ZHANG Shu-jing; LI Yu

doi:10.3788/fgxb20183902.0251

您当前的位置：

首页 >

文章列表页 >

Raman Spectra Enhancement of Dioxin-like Polychlorinated Biphenyls (PCBs) Based on Molecular Docking

更新时间：2020-08-12

- Raman Spectra Enhancement of Dioxin-like Polychlorinated Biphenyls (PCBs) Based on Molecular Docking
- Chinese Journal of Luminescence Vol. 39, Issue 2, Pages: 251-256(2018)
- 作者机构：
  
  1. 华北电力大学环境科学与工程学院, 北京 102206
  2. 华北电力大学资源环境系统优化教育部重点实验室北京,102206
- 作者简介：
- 基金信息：
  
  Supported by "11th Five-Year"Science and Technology Support Project(20
- DOI：10.3788/fgxb20183902.0251
  CLC： O657.3;X830.2
- Received：15 August 2017，
  
  Revised：10 December 2017，
  
  Published Online：28 August 2017，
  
  Published：05 February 2018
- 稿件说明：
移动端阅览
辛美玲, 邱尤丽, 张书京等. 基于分子对接的类二恶英类多氯联苯的拉曼光谱增强[J]. 发光学报, 2018,39(2): 251-256

XIN Mei-ling, QIU You-li, ZHANG Shu-jing etc. Raman Spectra Enhancement of Dioxin-like Polychlorinated Biphenyls (PCBs) Based on Molecular Docking[J]. Chinese Journal of Luminescence, 2018,39(2): 251-256
辛美玲, 邱尤丽, 张书京等. 基于分子对接的类二恶英类多氯联苯的拉曼光谱增强[J]. 发光学报, 2018,39(2): 251-256 DOI： 10.3788/fgxb20183902.0251.

XIN Mei-ling, QIU You-li, ZHANG Shu-jing etc. Raman Spectra Enhancement of Dioxin-like Polychlorinated Biphenyls (PCBs) Based on Molecular Docking[J]. Chinese Journal of Luminescence, 2018,39(2): 251-256 DOI： 10.3788/fgxb20183902.0251.

摘要

为了从分子结构角度找到可以增强类二恶英类多氯联苯（PCBs）的拉曼光谱振动强度的结构变量，利用密度泛函理论（DFT）在B3LYP/6-31G（d）水平下对13种类PCBs结构进行优化，通过分子对接技术提取13种PCBs与联苯双加氧酶（Bpha，PDB：3GZX）对接后的PCBs分子结构，并计算了气态环境下对接前后PCBs分子的拉曼光谱振动强度和频率。研究结果表明：13种PCBs的拉曼振动归属为苯环变形、C-C伸缩、C-H摇摆、C-H伸缩以及各种形式的耦合，其中拉曼光谱频率在1 632.77~1 652.06 cm

-1

之间的振动最强，苯环变形为特征振动；对接后PCBs的二面角大小有明显的改变，导致拉曼振动强度提高2.9%~213.98%，频率在1 631.57~1 651.94 cm

-1

之间的拉曼峰整体发生蓝移，二面角大小与拉曼振动强度呈现一定程度的线性关系，随二面角逐渐减小，拉曼振动增强。实验结果表明，可通过调整PCBs的二面角大小达到提升PCBs辨识灵敏度的目的，并为PCBs拉曼光谱检测提供理论依据。

Abstract

To find the structural variables that can enhance the vibrational intensity of Raman spectra of dioxin like polychlorinated biphenyls (PCBs) from the molecular structure point of view

the structures of 13 dioxin-like polychlorinated biphenyls (PCBs) were optimized by density functional theory (DFT) at B3LYP/6-31G(d) level. The molecular structures of 13 kinds of PCBs were extracted after docking with biphenyl dioxygenase (Bpha

PDB:3GZX) by molecular docking technique

and the Raman spectra vibration intensity and frequency of the PCBs before and after docking were calculated. The results show that the Raman vibrations of 13 kinds of PCBs are benzene ring deformation

C-C stretching

C-H swing

C-H stretching and various forms of coupling

the Raman vibration intensity is the strongest between 1 632.77-1 652.06 cm

-1

and the benzene ring deformation is the characteristic vibration. The results of molecular docking show that the dihedral angle of PCBs after docking has obvious change

resulting in the increase of the Raman vibration intensity by 2.9%-213.98%

the Raman peaks between 1 631.57-1 651.94 cm

-1

blue shifting. The dihedral angle and the Raman vibration intensity show a certain degree of linear relationship. The Raman vibration intensity is enhanced with the decreasing of the dihedral angle. It can be used to improve the sensitivity of PCBs identification by adjusting the dihedral angle of PCBs. The results can provide a theoretical basis for the detection of PCBs Raman spectroscopy.

关键词

Keywords

references

ACHOUR A, DEROUICHE A, BARHOUMI B, et al.. Organochlorine pesticides and polychlorinated biphenyls in human adipose tissue from northern Tunisia:current extent of contamination and contributions of socio-demographic characteristics and dietary habits[J]. Environment. Res., 2017, 156:635.

KLINCIC D, ROMANIC S H. Chemical methods for determination of hydroxylated metabolites of polycyclic aromatic hydrocarbons and polychlorinated biphenyls in Biological material[J]. Archiv. Indust. Hyg. Toxicol., 2011, 62(1):77.

HITES R A. Persistent Organic Pollutants in The Great Lakes[M]. Berlin:Springer, 2006.

LAMMEL G, GHIM Y S, GRADOS A, et al.. Levels of persistent organic pollutants in air in China and over the Yellow Sea[J]. Atmosph. Environm., 2007, 41(3):452-464.

MCKINNEY J D, GOTTSCHALK K E, PEDERSEN L. A theoretical investigation of the conformation of polychlorinated biphenyls (PCBs)[J]. J. Mol. Struct. Theory Chem., 1983, 104(3-4):445-450.

YAO M D, WANG Y P, WANG D M. Determination of polychlorinated biphenyls in drinking water by automatic solid phase extraction-gas chromatography/quadrupole mass spectrometry[J]. Occup. Health, 2015, 31(19):2634-2636.

杜瑞雪, 范仲学, 蔡利娟. 环境样品中多氯联苯的分析技术[J]. 环境科学与管理, 2008, 33(4):149-152. DU R X, FAN Z X, CAI L J. Analytical techniques for polychlorinated biphenyls in environmental samples[J]. Environment. Sci. Manag., 2008, 33(4):149-152. (in Chinese)

任曼, 彭平安, 张素坤, 等. 气相色谱/高分辨质谱联用测定环境样品中的二恶英和类二恶英多氯联苯[J]. 分析化学, 2007, 35(2):176-180. REN M, PENG P A, ZHANG S K, et al.. Determination of dioxin and dioxin like polychlorinated biphenyls in environmental samples by gas chromatography/high resolution mass spectrometry[J]. Anal. Chem., 2007, 35(2):176-180. (in Chinese)

HUANG E B, POOLE G, CHIU C. Isolation and determination of toxic congeners of polychlorinated biphenyls in environmental samples[J]. J. High Resolut. Chromatograph., 1997, 20(1):1-9.

LITTEN S, FOWKER B, LUSZNIAK D. Identification of a novel PCB source through analysis of 209 PCB congeners by US EPA modified method 1668[J]. Chemosphere, 2002, 46(9-10):1457-1459.

NET S, SEMPERE R, DELMONT A. Occurrence, fate, behavior and ecotoxicological state of phthalates in different environmental matrices[J]. Environment. Sci. Technol., 2015, 49(7):4019.

ZHANG H, CHEN X Q, JIANG X Y. Determination of phthalate esters in water samples by ionic liquid cold-induced aggrega-tion dispersive liquid-liquidmicroextraction coupled with high-performance liquid chromatography[J]. Anal. Chim. Acta, 2011, 689:137-142.

邱尤丽, 曾娅玲, 姜龙. 基于苯溶剂化效应的多种邻苯二甲酸酯(PAEs)拉曼特征振动光谱辨识[J]. 发光学报, 2015, 36(8):976-982. QIU Y L, ZENG Y L, JIANG L. Identification of the Raman characteristic spectrum vibrations for various PAEs based on benzene solvent effect[J]. Chin. J. Lumin., 2015, 36(8):976-982. (in Chinese)

NIE S M, EMORY S R. Single-molecule detection and spectroscopy by surface-enhanced Raman scattering[J]. Science, 1997, 275:1102-1106.

MAITI N, THOMAS S, JACOB J A. DFT and surface-enhanced Raman scattering study of tryptophan-silver complex[J]. J. Colloid Interface Sci., 2012, 380(1):141.

ROSS C. The public healthy implications of polychlorinated biphenyls(PCBs) in the environment[J]. Eco-toxicol. Enviroment. Safety, 2004, 59:275-291.

YOUNG D C. Computational Chemistry:A Practical Guide for Applying Techniques to Real World Problems[M]. New York:John Wiley & Sons Inc., 2001.

SUENAGA H, NONAKA K, FUJIHARA H. Hybrid pseudomonads engineered by two-step homologous recombination acquire novel degradation abilities toward aromatics and polychlorinated biphenyls[J]. Appl. Microbiol. Biotechnol., 2010, 88(4):915.

NABAVI B F, NIKAEEN M, AMIN M M. Biological treatment of polychlorinated biphenyls (PCBs) contaminated transformer oil by anaerobic-aerobic sequencing batch biofilm reactors[J]. Int. Biodeteriorat. Biodegradat., 2013, 85(7):451-457.

石鑫. 基于苯并噻二唑的二维多环芳烃共轭分子的设计、合成及应用[D]. 南京:南京邮电大学, 2016. SHI X. Design, Synthesis and Application of Two-dimensional Polycyclic Aromatic Hydrocarbon Conjugated Molecules Based on Benzothiadiazole[D]. Nanjing:Nanjing University of Posts and Telecommunications, 2016. (in Chinese)

龚炎彬. Scholl反应合成芘并苝酰亚胺及其在场效应晶体管中的应用[C]. 中国化学会第30届学术年会, 中国, 大连, 2016:59-60. ZHAN X J. Synthesis of pyrene and perylene Imide by scholl reaction and Its application in field-effect transistor[C]. The Thirteenth Annual Conference of The Chinese Chemical Association, Dalian, China, 2016:59-60. (in Chinese)

南光明, 周均. Lewis酸诱导芳基三氮烯为底物的Stille偶联反应研究[J]. 有机化学, 2012, 32(9):1695-1699. NAN G M, ZHOU J. Stry coupling reaction of lewis acid-induced aryl triazene as substrate[J]. Org. Chem., 2012, 32(9):1695-1699. (in Chinese)

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Recent Advances in Optical Microcavity Enhanced Fluorescence and Raman Spectroscopy

Interaction Between Progesterone and Bovine Serum Albumin by Fluorescence Spectrum and Molecular Docking

Interaction of Pioglitazone Hydrochloride to Pepsin and Its Effect on Drug Efficiency and Digestive Ability of Stomach

Effect of Low Growth Pressure of HT-AlN Buffer on GaN Epilayer Grown on Si(111)

Mechanism of Interaction Between Ceftazidime and Trypsin by Spectroscopic and Molecular Docking Methods

Related Author

JIANG Yijian

YAN Yinzhou

YAO Yao

YANG Shu-ling

LIAO Xian-ping

FAN Xing

TUO Xun

WANG Chun-dan

Related Institution

School of Physics and Optoelectronic Engineering， Beijing University of Technology

School of Pharmacy, Nanchang University

College of Chemistry, Nanchang University

Key Laboratory of Analytical Science and Technology of Hebei Province, National Chemistry Experimental Teaching Demonstration Center Hebei University, Key Laboratory of Pharmaceutical Chemistry and Molecular Diagnosis Ministry of Education

Key Laboratory of Nano Devices and Applications, Suzhou Institute of Nano-technology and Nano-bionics, Chinese Academy of Sciences

AI问答

Address：No.3888 Dong Nanhu Road, Changchun, Jilin, China Postal code：130033
Tel：0431-86176862 Email：fgxbt@126.com
Technical support is provided by Beijing Founder electronics co., LTD 吉ICP备11002662号-17 京公网安备11010802024621
It is recommended to read the content of this site in Chrome&IE9+. Please switch to extreme mode in browser 360.
Cookies We use cookies to help provide and enhance our service and tailor content. By continuing, you agree to the use of cookies.

⁰