Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method
The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, 1H and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully...
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| Format: | Article |
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Elsevier
2020-10-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020316182 |
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| author | K. Jayasheela P.B. Nagabalasubramanian S. Periandy |
| author_facet | K. Jayasheela P.B. Nagabalasubramanian S. Periandy |
| author_sort | K. Jayasheela |
| collection | DOAJ |
| description | The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, 1H and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and assigned the fundamental vibrations on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The XRD data obtained from the computed geometric parameters shows that there is little deviation in the structure due to the substitution of the COOH group in the molecule. Using NBO study, the delocalization of the electron and the corresponding attraction between the orbitals shows that the lone pair transition has higher stabilization energy when compared with remaining atoms. The 1H and 13C NMR chemical shifts are calculated using GIAO method and the experimental chemical shifts were analysed with theoretical values which reflects better coincidence. The electronic properties, HOMO and LUMO energies, are performed with TD-DFT reproduces good with the experimental findings. Besides, frontier molecular orbitals (FMO), the high reactive nature of the molecule is identified with MEP and global reactivity descriptor analysis are performed. In addition, the molecular docking study was conducted, and results of the docking study identified the sugar phosphatase inhibitor activity of the target molecule (C3CA). |
| first_indexed | 2024-12-21T00:06:21Z |
| format | Article |
| id | doaj.art-005b97f7af2a46b2a3148a5e11a66491 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-21T00:06:21Z |
| publishDate | 2020-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-005b97f7af2a46b2a3148a5e11a664912022-12-21T19:22:27ZengElsevierHeliyon2405-84402020-10-01610e04775Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational methodK. Jayasheela0P.B. Nagabalasubramanian1S. Periandy2Department of Physics, Kanchi Mamunivar Centre for Postgraduate Studies, Puducherry, IndiaDepartment of Physics, Arignar Anna Govt. Arts & Science College, Karaikal, Puducherry, India; Corresponding author.Department of Physics, Kanchi Mamunivar Centre for Postgraduate Studies, Puducherry, IndiaThe Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, 1H and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and assigned the fundamental vibrations on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The XRD data obtained from the computed geometric parameters shows that there is little deviation in the structure due to the substitution of the COOH group in the molecule. Using NBO study, the delocalization of the electron and the corresponding attraction between the orbitals shows that the lone pair transition has higher stabilization energy when compared with remaining atoms. The 1H and 13C NMR chemical shifts are calculated using GIAO method and the experimental chemical shifts were analysed with theoretical values which reflects better coincidence. The electronic properties, HOMO and LUMO energies, are performed with TD-DFT reproduces good with the experimental findings. Besides, frontier molecular orbitals (FMO), the high reactive nature of the molecule is identified with MEP and global reactivity descriptor analysis are performed. In addition, the molecular docking study was conducted, and results of the docking study identified the sugar phosphatase inhibitor activity of the target molecule (C3CA).http://www.sciencedirect.com/science/article/pii/S2405844020316182Materials scienceMaterials chemistryTheoretical chemistryChromone-3-carboxylic acidDFTBacillus subtilis |
| spellingShingle | K. Jayasheela P.B. Nagabalasubramanian S. Periandy Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method Heliyon Materials science Materials chemistry Theoretical chemistry Chromone-3-carboxylic acid DFT Bacillus subtilis |
| title | Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method |
| title_full | Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method |
| title_fullStr | Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method |
| title_full_unstemmed | Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method |
| title_short | Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method |
| title_sort | conformational amp spectroscopic characterization charge analysis and molecular docking profiles of chromone 3 carboxylic acid using a quantum hybrid computational method |
| topic | Materials science Materials chemistry Theoretical chemistry Chromone-3-carboxylic acid DFT Bacillus subtilis |
| url | http://www.sciencedirect.com/science/article/pii/S2405844020316182 |
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