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

页码：87 / 99

页数：13

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