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- W2890771164 abstract "Abstract 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, 1H NMR, 13C 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." @default.
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- W2890771164 date "2018-11-01" @default.
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- W2890771164 title "Molecular docking and spectral analysis of (5,7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate : A potential bioactive agent" @default.
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- W2890771164 doi "https://doi.org/10.1016/j.cplett.2018.09.033" @default.
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