Molecular docking and spectral analysis of (5,7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate : A potential bioactive agent

被引：2
作者：
Philip, Bessy Mary [1 ]
John, Jerin Susan [2 ]
Kumar, K. Mahesh [3 ]
Devarajegowda, H. C. [4 ]
Chandy, Jacob [5 ]
Sajan, D. [2 ]
机构：
[1] Bishop Moore Coll, Dept Chem, Alappuzha 690110, Kerala, India
[2] Bishop Moore Coll, Dept Phys, Ctr Adv Funct Mat, Alappuzha 690110, Kerala, India
[3] Univ South Africa, Dept Civil & Chem Engn, ZA-1724 Johannesburg, South Africa
[4] Univ Mysore, Yuvarajas Coll, Constituent Coll, Dept Phys, Mysore 570005, Karnataka, India
[5] Bishop Moore Coll, Dept Zool, Alappuzha 690110, Kerala, India
来源：
CHEMICAL PHYSICS LETTERS | 2018年 / 711卷
关键词：
DFT; NBO; AIM; Hirshfeld surface; Molecular docking; DENSITY-FUNCTIONAL THEORY; AB-INITIO; VIBRATIONAL-SPECTRA; DFT CALCULATIONS; FORCE-FIELDS; NBO ANALYSIS; FT-RAMAN; DERIVATIVES; COMPLEXES; CONSTANTS;
D O I：
10.1016/j.cplett.2018.09.033
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Dithiocarbamate coumarin derivative (5, 7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate (DCMDC) was synthesized and chemical structure was resolved using spectroscopic techniques such as GC-MS, H-1 NMR, C-13 NMR and FT-IR. Quantum mechanical calculations of energies, geometries and vibrational parameters of DCMDC were done for the first time using density functional theory (DFT) applying B3LYP method with 6-311 + + G(d,p) basis set of Gaussian'09 package. Natural bond orbital (NBO) calculation and AIM analyses were performed to elucidate intra-molecular interactions and delocalisation of electron density within the molecule. Molecular docking studies were carried out using Schrodinger software to find the anti- microbial activity and revealed that DCMDC has potential antifungal activity.
引用
收藏
页码：87 / 99
页数：13
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