Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 195, Issue -, Pages 31-40Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2018.01.023
Keywords
Coumarin; NBO; Electrostatic potential; FTIR; NMR; Molecular docking
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Funding
- Ministry of Education, Science and Technological Development of the Republic of Serbia [01172015, 01172016, 01174028]
- Ministry of Education, Science, Research and Sport of the Slovak Republic (Project VEGA) [1/0598/14]
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The experimental and theoretical investigations of structure of the 3-(1-(phenylamino)ethylidene)-chroman2,4-dione were performed. X-ray structure analysis and spectroscopic methods (FTIR and FT-Raman, H-1 and C-13 NMR), along with the density functional theory calculations (B3LYP functional with empirical dispersion corrections D3BJ in combination with the 6-311 + G(d,p) basis set), were used in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out to identify the potency of inhibition of the title molecule against human's Ubiquinol-Cytochrome C Reductase Binding Protein (UQCRB) and Methylenetetrahydrofolate reductase (MTHFR). The inhibition activity was obtained for ten conformations of ligand inside the proteins. (C) 2018 Elsevier B.V. All rights reserved.
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