Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach
The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman). The intramolecular H-bond of the molecule has been inspected from the Atoms in a Molecule (AIM) approach which infers that there exists partial covalent H-bond in nature. The pr...
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| Format: | Article |
| Language: | English |
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Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2021-01-01
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| Series: | Bibechana |
| Subjects: | |
| Online Access: | https://www.nepjol.info/index.php/BIBECHANA/article/view/29036 |
| _version_ | 1797194028555436032 |
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| author | Manoj Kumar Chaudhary Tarun Chaudhary Bhawani Datt Joshi |
| author_facet | Manoj Kumar Chaudhary Tarun Chaudhary Bhawani Datt Joshi |
| author_sort | Manoj Kumar Chaudhary |
| collection | DOAJ |
| description |
The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman). The intramolecular H-bond of the molecule has been inspected from the Atoms in a Molecule (AIM) approach which infers that there exists partial covalent H-bond in nature. The protein-ligand binding activity of the drug molecule has been analyzed theoretically from the molecular docking approach with the predicted targets in terms of binding energy and conventional H-bond with residue. The molecular docking analysis of the title molecule explores that the binding energy with the protein acetylcholinesterase is more than the protein epoxide hydrolase1. The nonlinear optical (NLO) behavior of the title molecule has been scrutinized which motivates that the potent use of the molecule as NLO material.
BIBECHANA 18 (1) (2021) 48-57
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| first_indexed | 2024-04-24T05:49:46Z |
| format | Article |
| id | doaj.art-1e89ad67e29e4acab8cce5b96fe5913d |
| institution | Directory Open Access Journal |
| issn | 2091-0762 2382-5340 |
| language | English |
| last_indexed | 2024-04-24T05:49:46Z |
| publishDate | 2021-01-01 |
| publisher | Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University |
| record_format | Article |
| series | Bibechana |
| spelling | doaj.art-1e89ad67e29e4acab8cce5b96fe5913d2024-04-23T13:05:10ZengDepartment of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan UniversityBibechana2091-07622382-53402021-01-0118110.3126/bibechana.v18i1.29036Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approachManoj Kumar Chaudhary0Tarun Chaudhary1Bhawani Datt Joshi2Central Department of Physics, Tribhuvan University, Kirtipur, KathmanduCentral Department of Physics, Tribhuvan University, Kirtipur, KathmanduDepartment of Physics, Siddhanath Science Campus, Tribhuvan University, Mahendranagar, 10406 The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman). The intramolecular H-bond of the molecule has been inspected from the Atoms in a Molecule (AIM) approach which infers that there exists partial covalent H-bond in nature. The protein-ligand binding activity of the drug molecule has been analyzed theoretically from the molecular docking approach with the predicted targets in terms of binding energy and conventional H-bond with residue. The molecular docking analysis of the title molecule explores that the binding energy with the protein acetylcholinesterase is more than the protein epoxide hydrolase1. The nonlinear optical (NLO) behavior of the title molecule has been scrutinized which motivates that the potent use of the molecule as NLO material. BIBECHANA 18 (1) (2021) 48-57 https://www.nepjol.info/index.php/BIBECHANA/article/view/29036CarisoprodolVibrational spectroscopyMolecular docking |
| spellingShingle | Manoj Kumar Chaudhary Tarun Chaudhary Bhawani Datt Joshi Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach Bibechana Carisoprodol Vibrational spectroscopy Molecular docking |
| title | Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach |
| title_full | Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach |
| title_fullStr | Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach |
| title_full_unstemmed | Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach |
| title_short | Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach |
| title_sort | simulated spectra ir and raman nlo aim and molecular docking of carisoprodol from dft approach |
| topic | Carisoprodol Vibrational spectroscopy Molecular docking |
| url | https://www.nepjol.info/index.php/BIBECHANA/article/view/29036 |
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