DFT Calculations and Molecular Docking Studies on a Chromene Derivative
Chromenes and their derivatives have been considered as an important class of oxygen-containing heterocycles. There has been an increasing interest in the study of chromenes due to their biological activity. Herein, the structural, electronic, and vibrational properties of a chromene derivative, ent...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/6674261 |
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| author | Najet Aouled Dlala Younes Bouazizi Houcine Ghalla Naceur Hamdi |
| author_facet | Najet Aouled Dlala Younes Bouazizi Houcine Ghalla Naceur Hamdi |
| author_sort | Najet Aouled Dlala |
| collection | DOAJ |
| description | Chromenes and their derivatives have been considered as an important class of oxygen-containing heterocycles. There has been an increasing interest in the study of chromenes due to their biological activity. Herein, the structural, electronic, and vibrational properties of a chromene derivative, entitled 2‐amino‐5‐oxo‐4‐phenyl‐4,5‐dihydropyrano[3,2‐c]chromene‐3‐carbonitrile and abbreviated as Chrom-D, have been reported. The FT-IR, UV-vis, and 1H-NMR and 13C-NMR chemical shifts’ measurements were recorded. The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. The noncovalent interactions in the crystal lattice which are responsible to the 3D crystal structure of Chrom-D are investigated based on Hirshfeld surfaces and topological reduced density gradient (RDG) analysis. Molecular electrostatic potential surface, Mulliken charges, and Fukui functions are computed in order to find out the electrophilic and nucleophilic sites. The electronic properties of the title compound have been studied based on the TD-DFT calculations. Finally, Chrom-D has been evaluated as a multifunctional agent against Alzheimer’s disease (AD). |
| format | Article |
| id | doaj-art-ad78ec88b8854e84a1a29edd7bbc2ff6 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-ad78ec88b8854e84a1a29edd7bbc2ff62025-02-03T01:20:31ZengWileyJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/66742616674261DFT Calculations and Molecular Docking Studies on a Chromene DerivativeNajet Aouled Dlala0Younes Bouazizi1Houcine Ghalla2Naceur Hamdi3Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, Monastir, TunisiaHeterocyclic Chemistry, Natural Products and Reactivity (LR11ES39) Laboratory, Faculty of Sciences, University of Monastir, Monastir, TunisiaQuantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, Monastir, TunisiaDepartment of Chemistry, College of Science and Arts, Qassim University, Ar Rass, Saudi ArabiaChromenes and their derivatives have been considered as an important class of oxygen-containing heterocycles. There has been an increasing interest in the study of chromenes due to their biological activity. Herein, the structural, electronic, and vibrational properties of a chromene derivative, entitled 2‐amino‐5‐oxo‐4‐phenyl‐4,5‐dihydropyrano[3,2‐c]chromene‐3‐carbonitrile and abbreviated as Chrom-D, have been reported. The FT-IR, UV-vis, and 1H-NMR and 13C-NMR chemical shifts’ measurements were recorded. The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. The noncovalent interactions in the crystal lattice which are responsible to the 3D crystal structure of Chrom-D are investigated based on Hirshfeld surfaces and topological reduced density gradient (RDG) analysis. Molecular electrostatic potential surface, Mulliken charges, and Fukui functions are computed in order to find out the electrophilic and nucleophilic sites. The electronic properties of the title compound have been studied based on the TD-DFT calculations. Finally, Chrom-D has been evaluated as a multifunctional agent against Alzheimer’s disease (AD).http://dx.doi.org/10.1155/2021/6674261 |
| spellingShingle | Najet Aouled Dlala Younes Bouazizi Houcine Ghalla Naceur Hamdi DFT Calculations and Molecular Docking Studies on a Chromene Derivative Journal of Chemistry |
| title | DFT Calculations and Molecular Docking Studies on a Chromene Derivative |
| title_full | DFT Calculations and Molecular Docking Studies on a Chromene Derivative |
| title_fullStr | DFT Calculations and Molecular Docking Studies on a Chromene Derivative |
| title_full_unstemmed | DFT Calculations and Molecular Docking Studies on a Chromene Derivative |
| title_short | DFT Calculations and Molecular Docking Studies on a Chromene Derivative |
| title_sort | dft calculations and molecular docking studies on a chromene derivative |
| url | http://dx.doi.org/10.1155/2021/6674261 |
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