Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis
The investigation into a prospective pharmaceutical chalcone derivative employs a comprehensive methodology, integrating theoretical and empirical analyses. Rigorous scrutiny of the compound's distinct attributes is conducted through FT-IR, NMR and UV–Vis spectroscopy. Utilizing Density Functio...
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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/S2667022423002918 |
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| author | PR. Buvaneswari M. Simon Jeya Sunder Raj K. Sudha T. Aravind P. Chakkaravarthy M. Raja |
| author_facet | PR. Buvaneswari M. Simon Jeya Sunder Raj K. Sudha T. Aravind P. Chakkaravarthy M. Raja |
| author_sort | PR. Buvaneswari |
| collection | DOAJ |
| description | The investigation into a prospective pharmaceutical chalcone derivative employs a comprehensive methodology, integrating theoretical and empirical analyses. Rigorous scrutiny of the compound's distinct attributes is conducted through FT-IR, NMR and UV–Vis spectroscopy. Utilizing Density Functional Theory (DFT), specifically B3LYP/6–311++G(d,p), yields crucial insights into the potential energy surface, molecular structure optimization, vibrational properties, and electronic configuration stability. The study establishes correlations between simulated and actual spectra, and Frontier Orbital Theory (FMOs) explores the compound's chemical properties and electron-hole excitation across various solvents. The lowest energy gaps are observed in UV–visible and HOMO-LUMO analyses for various solvent effects between 3.7 to 3.8 eV Intra-molecular analysis through Natural Bond Orbitals (NBO) is complemented by the calculation and molecular electrostatic potential (MEP) and local descriptors like Fukui functions (f+, f−, f0), alongside topological analyses. Molecular docking is performed for different antifungal protein receptors (6EYY, 3DD4, 7YQP and 3WIX). The lowest binding energies of -8.89, -7.95 and -7.85 Kcal/mol were observed for the receptors 6EYY, 3DD4 and 7YQP. This facet of the research suggests promising pharmaceutical applications for the compound. |
| first_indexed | 2024-03-08T16:32:25Z |
| format | Article |
| id | doaj.art-91061913353d4ff98ba649d5b4c12a7d |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2025-03-21T16:26:13Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-91061913353d4ff98ba649d5b4c12a7d2024-06-17T05:59:37ZengElsevierChemical Physics Impact2667-02242024-06-018100452Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysisPR. Buvaneswari0M. Simon Jeya Sunder Raj1K. Sudha2T. Aravind3P. Chakkaravarthy4M. Raja5School of Electrical and Electronics Engineering, VIT Bhopal University, Kotharikalan, Madhya Pradesh 466114, IndiaDepartment of Physics, Kings Engineering College, Sriperumbudur, Chennai 602 117, IndiaDepartment of Computer Science and Business Systems, R.M.D. Engineering College, Kavaraipettai, Tamil Nadu 601206, IndiaDepartment of ECE, Saveetha Engineering College, Saveetha Nagar, Thandalam, Chennai, Tamil Nadu 602 105, IndiaDepartment of Chemistry, Government Thirumagal Mill's College, Gudiyattam, Tamil Nadu 632602, India; Corresponding authors.Department of Physics, Government Thirumagal Mill's College, Gudiyattam, Tamil Nadu 632602, India; Corresponding authors.The investigation into a prospective pharmaceutical chalcone derivative employs a comprehensive methodology, integrating theoretical and empirical analyses. Rigorous scrutiny of the compound's distinct attributes is conducted through FT-IR, NMR and UV–Vis spectroscopy. Utilizing Density Functional Theory (DFT), specifically B3LYP/6–311++G(d,p), yields crucial insights into the potential energy surface, molecular structure optimization, vibrational properties, and electronic configuration stability. The study establishes correlations between simulated and actual spectra, and Frontier Orbital Theory (FMOs) explores the compound's chemical properties and electron-hole excitation across various solvents. The lowest energy gaps are observed in UV–visible and HOMO-LUMO analyses for various solvent effects between 3.7 to 3.8 eV Intra-molecular analysis through Natural Bond Orbitals (NBO) is complemented by the calculation and molecular electrostatic potential (MEP) and local descriptors like Fukui functions (f+, f−, f0), alongside topological analyses. Molecular docking is performed for different antifungal protein receptors (6EYY, 3DD4, 7YQP and 3WIX). The lowest binding energies of -8.89, -7.95 and -7.85 Kcal/mol were observed for the receptors 6EYY, 3DD4 and 7YQP. This facet of the research suggests promising pharmaceutical applications for the compound.http://www.sciencedirect.com/science/article/pii/S2667022423002918DFTElectronic propertiesChemical reactivityTopological analysisMolecular docking |
| spellingShingle | PR. Buvaneswari M. Simon Jeya Sunder Raj K. Sudha T. Aravind P. Chakkaravarthy M. Raja Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis Chemical Physics Impact DFT Electronic properties Chemical reactivity Topological analysis Molecular docking |
| title | Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis |
| title_full | Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis |
| title_fullStr | Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis |
| title_full_unstemmed | Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis |
| title_short | Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis |
| title_sort | comprehensive analysis of e 3 4 chlorophenyl 1 4 methoxyphenyl prop 2 en 1 one 4cp4mpo synthesis spectroscopic salvation electronic properties electron hole transition topological hirshfeld surface and molecular docking analysis |
| topic | DFT Electronic properties Chemical reactivity Topological analysis Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423002918 |
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