Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach
The safrole and isosafrole are constitutional isomers that have been theoretically characterized utilizing Density Functional Theory (DFT) employed with the B3LYP/6-311++G(d,p) basis set to simulate geometrical parameters, vibrational aspects, electronic properties, and chemical shifts and explored...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423002827 |
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| author | A. Ram Kumar S. Selvaraj P. Rajkumar J. Dhanalakshmi Mohanraj Kumar Senthil Kumar Nagarajan P. Jayaprakash G.P. Sheeja Mol Shikha Awasthi Sarvesh Kumar Pandey |
| author_facet | A. Ram Kumar S. Selvaraj P. Rajkumar J. Dhanalakshmi Mohanraj Kumar Senthil Kumar Nagarajan P. Jayaprakash G.P. Sheeja Mol Shikha Awasthi Sarvesh Kumar Pandey |
| author_sort | A. Ram Kumar |
| collection | DOAJ |
| description | The safrole and isosafrole are constitutional isomers that have been theoretically characterized utilizing Density Functional Theory (DFT) employed with the B3LYP/6-311++G(d,p) basis set to simulate geometrical parameters, vibrational aspects, electronic properties, and chemical shifts and explored the solvent effect on electronic spectra of safrole and isosafrole in different solvents, including polar solvents such as acetone, Dimethyl sulfoxide (DMSO), and methanol, nonpolar solvents such as chloroform, cyclohexane, and toluene, and the gas phase using Time Dependent-Density Functional Theory (TD-DFT) methods. In addition, Natural Orbital (NBO), Mulliken population analysis, and Molecular Electrostatic Potential (MEP) surface have been simulated to understand better the reactive sites in the molecular structures of safrole and isosafrole. The frontier molecular orbitals (FMO) energy gaps of safrole and isosafrole were simulated in polar and nonpolar solvents, confirming the safrole and isosafrole kinetic stability and chemical reactivity. The in-silico ADMET indices were utilized to ascertain the probable pharmacokinetic and biological features of safrole and isosafrole. A molecular docking investigation was also conducted to investigate the potential biological activity of safrole and isosafrole against the SARS-CoV-2 spike protein, providing more support for its antiviral efficacy. |
| first_indexed | 2024-03-08T18:29:20Z |
| format | Article |
| id | doaj.art-0457f79e2b5a46e1825f036ea717f2b8 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-08T18:29:20Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-0457f79e2b5a46e1825f036ea717f2b82023-12-30T04:45:14ZengElsevierChemical Physics Impact2667-02242024-06-018100443Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approachA. Ram Kumar0S. Selvaraj1P. Rajkumar2J. Dhanalakshmi3Mohanraj Kumar4Senthil Kumar Nagarajan5P. Jayaprakash6G.P. Sheeja Mol7Shikha Awasthi8Sarvesh Kumar Pandey9Department of Biotechnology, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai 602105, Tamil Nadu, IndiaDepartment of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai 602105, Tamil Nadu, India; Corresponding authors.Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai 602105, Tamil Nadu, IndiaDepartment of Chemistry, Kamaraj College of Engineering and Technology, K. Vellakulam 625701, Tamil Nadu, IndiaDepartment of Environmental Engineering and Management, Chaoyang University of Technology, Taichung City 413310, TaiwanPostgraduate and Research Department of Physics, Nanotechnology Lab, Kongunadu Arts and Science College, Coimbatore 641029, Tamil Nadu, IndiaDepartment of Physics, St. Joseph's Institute of Technology, OMR, Chennai 600119, Tamil Nadu, IndiaPG Department of Physics, St. Joseph's College for Women, Alappuzha 688001, Kerala, India, Affiliated to University of Kerala, Thiruvananthapuram 695034, Kerala, IndiaDepartment of Chemistry, School of Basic Sciences, Manipal University Jaipur, Jaipur 303007, Rajasthan, IndiaDepartment of Chemistry, School of Basic Sciences, Manipal University Jaipur, Jaipur 303007, Rajasthan, India; Corresponding authors.The safrole and isosafrole are constitutional isomers that have been theoretically characterized utilizing Density Functional Theory (DFT) employed with the B3LYP/6-311++G(d,p) basis set to simulate geometrical parameters, vibrational aspects, electronic properties, and chemical shifts and explored the solvent effect on electronic spectra of safrole and isosafrole in different solvents, including polar solvents such as acetone, Dimethyl sulfoxide (DMSO), and methanol, nonpolar solvents such as chloroform, cyclohexane, and toluene, and the gas phase using Time Dependent-Density Functional Theory (TD-DFT) methods. In addition, Natural Orbital (NBO), Mulliken population analysis, and Molecular Electrostatic Potential (MEP) surface have been simulated to understand better the reactive sites in the molecular structures of safrole and isosafrole. The frontier molecular orbitals (FMO) energy gaps of safrole and isosafrole were simulated in polar and nonpolar solvents, confirming the safrole and isosafrole kinetic stability and chemical reactivity. The in-silico ADMET indices were utilized to ascertain the probable pharmacokinetic and biological features of safrole and isosafrole. A molecular docking investigation was also conducted to investigate the potential biological activity of safrole and isosafrole against the SARS-CoV-2 spike protein, providing more support for its antiviral efficacy.http://www.sciencedirect.com/science/article/pii/S2667022423002827IsomersSolvent effectDFTMolecular dockingSARS-CoV-2 |
| spellingShingle | A. Ram Kumar S. Selvaraj P. Rajkumar J. Dhanalakshmi Mohanraj Kumar Senthil Kumar Nagarajan P. Jayaprakash G.P. Sheeja Mol Shikha Awasthi Sarvesh Kumar Pandey Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach Chemical Physics Impact Isomers Solvent effect DFT Molecular docking SARS-CoV-2 |
| title | Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach |
| title_full | Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach |
| title_fullStr | Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach |
| title_full_unstemmed | Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach |
| title_short | Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach |
| title_sort | insights into structural vibrational and chemical shift characteristics solvents impact polar and nonpolar on electronic properties and reactive sites admet predictions and ligand protein interactions for antiviral drugs safrole and isosafrole an in silico approach |
| topic | Isomers Solvent effect DFT Molecular docking SARS-CoV-2 |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423002827 |
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