Molecular Docking and Spectroscopic Investigations aided by Density Functional Theory of Parkinson's Drug 2-(3,4-Dihydroxyphenyl)ethylamine

被引：0

作者：

Sherlin, Y. Sheeba ^{[1
]}

Vijayakumar, T. ^{[2
]}

Roy, S. D. D. ^{[3
]}

Jayakumar, V. S. ^{[4
]}

机构：

[1] Scott Christian Coll Autonomous, Dept Phys, Nagercoil 629003, Tamil Nadu, India

[2] SRM Univ, Dept Phys & Nanotechnol, Kattankulathur 603203, Tamil Nadu, India

[3] Nesamony Mem Christian Coll, Dept Phys, Marthandam 629165, Tamil Nadu, India

[4] Mar Baselios Inst Technol, Anchal 691306, Kerala, India

来源：

INTERNATIONAL CONFERENCE ON INVENTIVE RESEARCH IN MATERIAL SCIENCE AND TECHNOLOGY (ICIRMCT 2018) | 2018年 / 1966卷

关键词：

NONLINEAR-OPTICAL PROPERTIES; VIBRATIONAL-SPECTRA;

D O I：

10.1063/1.5038720

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Molecular geometry of Parkinson's drug 2-(3,4-Dihydroxyphenyl) ethylamine hydrochloride (Dopamine, DA) has been evaluated and compared with experimental XRD data. Molecular docking and vibrational spectral analysis of DA have been carried out using FT-Raman and FT-IR spectra aided by Density Functional Theory at B3LYP/6-311++G(d,p). The present investigation deals with the analysis of structural and spectral features responsible for drug activities, nature of hydrogen bonding interactions of the molecule and the correlation of Parkinson's nature with its molecular structural features.

引用

页数：6

共 15 条

[1] [Anonymous], 1975, Introduction to infrared and Raman spectroscopy
[2] Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate
Beaula, T. Jose Lin
Manimaran, D.
Joe, I. Hubert
Rastogi, V. K.
Jothy, V. Bena
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 126 : 170 - 177
[3] Bellamy L.J., 1975, INFRA RED SPECTRA CO, VI
[4] STRUCTURE OF CATECHOLAMINES .2. CRYSTAL STRUCTURE OF DOPAMINE HYDROCHLORIDE
BERGIN, R
CARLSTROM, D
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1968, B 24 : 1506 - +
[5] Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist
Chien, Ellen Y. T.
Liu, Wei
Zhao, Qiang
Katritch, Vsevolod
Han, Gye Won
Hanson, Michael A.
Shi, Lei
Newman, Amy Hauck
Javitch, Jonathan A.
Cherezov, Vadim
Stevens, Raymond C.
[J]. SCIENCE, 2010, 330 (6007) : 1091 - 1095
[6] Emerging pathways in genetic Parkinson's disease: Autosomal-recessive genes in Parkinson's disease - a common pathway?
Fitzgerald, Julia C.
Plun-Favreau, Helene
[J]. FEBS JOURNAL, 2008, 275 (23) : 5758 - 5766
[7] Frisch M.J., 2010, GAUSSIAN 09
[8] Glendening E.D., 1998, NBO version 3.1
[9] Jamroz M. H., 2004, VEDA 4 PROGRAM
[10] Analysis of vibrational spectra and nonlinear optical properties of organic molecule L-alaninium formate
John, C. Jesintha
Xavier, T. S.
Amalanathan, M.
Joe, I. Hubert
Rastogi, V. K.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 86 : 174 - 180

← 1 2 →