Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization
The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine, which has biological potential as a cardiotonic (2CQ3A). The molecular structure is theoretically optimised using DFT with the basis set B3LYP/6–311++G(d,p), and parameters were measured .Potential energy distri...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-06-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423000336 |
| _version_ | 1827922465005764608 |
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| author | A. Saral R. Shahidha M. Thirunavukkarasu S. Muthu |
| author_facet | A. Saral R. Shahidha M. Thirunavukkarasu S. Muthu |
| author_sort | A. Saral |
| collection | DOAJ |
| description | The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine, which has biological potential as a cardiotonic (2CQ3A). The molecular structure is theoretically optimised using DFT with the basis set B3LYP/6–311++G(d,p), and parameters were measured .Potential energy distribution was used in Fourier transforms, IR, and Raman analysis. Different solvents underwent UV–Visible analysis, and the bandgap energy of the Frontier molecular orbital were compared. By using NBO and MEP studies in various solvents, the molecule's stability and reactivity were predicted using the IEFPCM methodology. The compound's non-linear optical behavior is demonstrated by NLO analysis in a variety of polar and non-polar solvents. AIM, ELF, LOL, and RDG were predicted by topological analysis. ADME properties and toxicity values are assigned to demonstrate the compound's biological activity. Cardiotonic activity by docking is analysed using molecular modeling techniques. |
| first_indexed | 2024-03-13T04:43:05Z |
| format | Article |
| id | doaj.art-1958606db3214033a6c84b8766f61d3c |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-13T04:43:05Z |
| publishDate | 2023-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-1958606db3214033a6c84b8766f61d3c2023-06-19T04:30:14ZengElsevierChemical Physics Impact2667-02242023-06-016100193Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimizationA. Saral0R. Shahidha1M. Thirunavukkarasu2S. Muthu3Department of Chemistry, Panimalar Engineering College, Chennai 600123, Tamilnadu, IndiaDepartment of Physics, S.A Engineering College (Autonomous), Poonammalle, Chennai 600077, IndiaDepartment of Physics, School of Science and Humanities, Vel Tech Rangarajan Dr. Sagunthala R&D Institute of Science and Technology, Avadi, Chennai 600062, IndiaDepartment of Physics, Arignar Anna Govt. Arts College, Cheyyar 604407, Tamilnadu, India; Corresponding author.The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine, which has biological potential as a cardiotonic (2CQ3A). The molecular structure is theoretically optimised using DFT with the basis set B3LYP/6–311++G(d,p), and parameters were measured .Potential energy distribution was used in Fourier transforms, IR, and Raman analysis. Different solvents underwent UV–Visible analysis, and the bandgap energy of the Frontier molecular orbital were compared. By using NBO and MEP studies in various solvents, the molecule's stability and reactivity were predicted using the IEFPCM methodology. The compound's non-linear optical behavior is demonstrated by NLO analysis in a variety of polar and non-polar solvents. AIM, ELF, LOL, and RDG were predicted by topological analysis. ADME properties and toxicity values are assigned to demonstrate the compound's biological activity. Cardiotonic activity by docking is analysed using molecular modeling techniques.http://www.sciencedirect.com/science/article/pii/S2667022423000336CardiotonicSolvent analysisDFTUV–VisTopologyDocking |
| spellingShingle | A. Saral R. Shahidha M. Thirunavukkarasu S. Muthu Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization Chemical Physics Impact Cardiotonic Solvent analysis DFT UV–Vis Topology Docking |
| title | Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization |
| title_full | Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization |
| title_fullStr | Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization |
| title_full_unstemmed | Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization |
| title_short | Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization |
| title_sort | molecular structure spectral computational iefpcm investigation and topological study on the biologically potent cardiotonic drug 2 chloroquinolin 3 amine with structural optimization |
| topic | Cardiotonic Solvent analysis DFT UV–Vis Topology Docking |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423000336 |
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