Philip, Bessy Mary and John, Jerin Susan and Mahesh Kumar, K. and Devarajegowda, H. C. and Chandy, Jacob and Sajan, D. (2018) Molecular docking and spectral analysis of (5,7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate : A potential bioactive agent. Chemical Physics Letters, 711. 87 - 99. ISSN 0009-2614
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DFT, NBO, AIM, Hirshfeld surface, Molecular docking |
| Subjects: | D Physical Science > Physics |
| Divisions: | Yuvaraj college > Physics |
| Depositing User: | Manjula P Library Assistant |
| Date Deposited: | 05 Jul 2019 07:34 |
| Last Modified: | 05 Jul 2019 07:34 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4755 |
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