Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb
In this study, fenobucarb a carbamate pesticide has been analyzed for its structural, spectroscopic (FT-IR and FT-Raman), electronic (UV–Vis.), chemical shifts (NMR) and topological, and bioactivity using the theoretical DFT technique. In optimized geometry, the computed bond distance of N3-H29 is r...
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| Language: | English |
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Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022425000106 |
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| author | K. KrishnaKumar M. Jenifer T.J. Nandhini M. Sridharan G. Sabarinathan Pallavi M. Shanthappa |
| author_facet | K. KrishnaKumar M. Jenifer T.J. Nandhini M. Sridharan G. Sabarinathan Pallavi M. Shanthappa |
| author_sort | K. KrishnaKumar |
| collection | DOAJ |
| description | In this study, fenobucarb a carbamate pesticide has been analyzed for its structural, spectroscopic (FT-IR and FT-Raman), electronic (UV–Vis.), chemical shifts (NMR) and topological, and bioactivity using the theoretical DFT technique. In optimized geometry, the computed bond distance of N3-H29 is reduced compared to other bond distances. This reduction is attributed by electron-with drawing in the carbonyl group. Carbon atoms C8 and C14 are bonded to single-bonded and double-bonded oxygen atoms, resulting in increased resonance signals at 157.87 ppm and 159.19 ppm, respectively, attributed to the oxygen atoms deshielding effects. NBO analysis computed increased stabilizing energy at 34.05 kcal/mol by electron-donating from lone pair (LP) oxygen (O2) to the antibonding O1-C14. The topological analysis emphasizes the shielding and deshielding regions within the molecular structure of fenobucarb. Molecular docking analysis revealed that fenobucarb forms hydrogen bonds and hydrophobic interactions with the target protein, exhibiting a binding energy of -5.75 kcal/mol, confirming its antibacterial activity. |
| format | Article |
| id | doaj-art-4558c062c9b04bd0b01155cb60eb9239 |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-4558c062c9b04bd0b01155cb60eb92392025-01-18T05:05:27ZengElsevierChemical Physics Impact2667-02242025-06-0110100822Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarbK. KrishnaKumar0M. Jenifer1T.J. Nandhini2M. Sridharan3G. Sabarinathan4Pallavi M. Shanthappa5Department of Computer Science and Engineering, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai, IndiaDepartment of Computer Science and Engineering, Akshaya college of Engineering and Technology, Coimbatore, IndiaDepartment of Computer Science and Engineering, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai, India; Corresponding author.Department of Mathematics, NPR College Of Engineering and Technology, (Autonomous), Dindigul, IndiaDepartment of Mathematics, PSNA College of Engineering and Technology (Autonomous), Dindigul, IndiaDepartment of Computer Science, School of Computing, Mysuru, Amrita Vishwa Vidyapeetham, IndiaIn this study, fenobucarb a carbamate pesticide has been analyzed for its structural, spectroscopic (FT-IR and FT-Raman), electronic (UV–Vis.), chemical shifts (NMR) and topological, and bioactivity using the theoretical DFT technique. In optimized geometry, the computed bond distance of N3-H29 is reduced compared to other bond distances. This reduction is attributed by electron-with drawing in the carbonyl group. Carbon atoms C8 and C14 are bonded to single-bonded and double-bonded oxygen atoms, resulting in increased resonance signals at 157.87 ppm and 159.19 ppm, respectively, attributed to the oxygen atoms deshielding effects. NBO analysis computed increased stabilizing energy at 34.05 kcal/mol by electron-donating from lone pair (LP) oxygen (O2) to the antibonding O1-C14. The topological analysis emphasizes the shielding and deshielding regions within the molecular structure of fenobucarb. Molecular docking analysis revealed that fenobucarb forms hydrogen bonds and hydrophobic interactions with the target protein, exhibiting a binding energy of -5.75 kcal/mol, confirming its antibacterial activity.http://www.sciencedirect.com/science/article/pii/S2667022425000106FenobucarbDFTNMRTopological insightsMolecular docking |
| spellingShingle | K. KrishnaKumar M. Jenifer T.J. Nandhini M. Sridharan G. Sabarinathan Pallavi M. Shanthappa Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb Chemical Physics Impact Fenobucarb DFT NMR Topological insights Molecular docking |
| title | Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb |
| title_full | Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb |
| title_fullStr | Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb |
| title_full_unstemmed | Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb |
| title_short | Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb |
| title_sort | molecular insights into the structural spectroscopic chemical shift characteristics and molecular docking analysis of the carbamate insecticide fenobucarb |
| topic | Fenobucarb DFT NMR Topological insights Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2667022425000106 |
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