Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods
The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6–311 ++ G (d, P) basis set. Firstly the geometrical paramet...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2021-11-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844021025329 |
| _version_ | 1819289787350122496 |
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| author | Shivaraj B. Radder Raveendra Melavanki Sudhir M. Hiremath Raviraj. Kusanur Seema S. Khemalapure S. Christopher Jeyaseelan |
| author_facet | Shivaraj B. Radder Raveendra Melavanki Sudhir M. Hiremath Raviraj. Kusanur Seema S. Khemalapure S. Christopher Jeyaseelan |
| author_sort | Shivaraj B. Radder |
| collection | DOAJ |
| description | The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6–311 ++ G (d, P) basis set. Firstly the geometrical parameters obtained by DFT are compared with the related experimental parameters. Experimental FT-IR and FT-Raman spectra of the title molecule have been acquired. The vibrational analysis is conducted and the assignments concerned to the observed bands are mentioned through the potential energy distribution (PED). The GIAO method was employed for theoretical NMR analysis and the results are compared with experimental chemical shifts. In accumulation to these analyses NLO, NBO, FMO and MEP analysis have been conducted to understand the nature of the molecule. ELF and LOL were performed. The drug likeness and molecular docking studies also conducted. The potency of inhibition of molecule against MPRO and PLPRO receptors has been performed using molecular docking studies. |
| first_indexed | 2024-12-24T03:12:24Z |
| format | Article |
| id | doaj.art-d9b63bc2c6204e1195b2fdedc69aa8a4 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-24T03:12:24Z |
| publishDate | 2021-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-d9b63bc2c6204e1195b2fdedc69aa8a42022-12-21T17:17:47ZengElsevierHeliyon2405-84402021-11-01711e08429Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methodsShivaraj B. Radder0Raveendra Melavanki1Sudhir M. Hiremath2Raviraj. Kusanur3Seema S. Khemalapure4S. Christopher Jeyaseelan5Department of Physics, M S Ramaiah Institute of Technology, Bangalore, 560054, Karnataka, India; Affiliated to Visvesvaraya Technological University, Belgaum, 590018, Karnataka, IndiaDepartment of Physics, M S Ramaiah Institute of Technology, Bangalore, 560054, Karnataka, India; Affiliated to Visvesvaraya Technological University, Belgaum, 590018, Karnataka, IndiaDepartment of P.G. Studies in Physics, KLE Society's J.T. College, Gadag, 582101, Karnataka, India; Corresponding author.Department of Chemistry, R.V. College of Engineering, Bangalore, 560059, Karnataka, IndiaP.G. Department of Studies and Research in Physics, KLE Society's P.C. Jabin Science College, Hubballi, 580031, Karnataka, IndiaDepartment of Physics NMSSVN College, Nagamalai, Madurai, 19, T.N, IndiaThe spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6–311 ++ G (d, P) basis set. Firstly the geometrical parameters obtained by DFT are compared with the related experimental parameters. Experimental FT-IR and FT-Raman spectra of the title molecule have been acquired. The vibrational analysis is conducted and the assignments concerned to the observed bands are mentioned through the potential energy distribution (PED). The GIAO method was employed for theoretical NMR analysis and the results are compared with experimental chemical shifts. In accumulation to these analyses NLO, NBO, FMO and MEP analysis have been conducted to understand the nature of the molecule. ELF and LOL were performed. The drug likeness and molecular docking studies also conducted. The potency of inhibition of molecule against MPRO and PLPRO receptors has been performed using molecular docking studies.http://www.sciencedirect.com/science/article/pii/S2405844021025329DFTFMONBONLONMRUV-Vis |
| spellingShingle | Shivaraj B. Radder Raveendra Melavanki Sudhir M. Hiremath Raviraj. Kusanur Seema S. Khemalapure S. Christopher Jeyaseelan Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods Heliyon DFT FMO NBO NLO NMR UV-Vis |
| title | Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods |
| title_full | Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods |
| title_fullStr | Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods |
| title_full_unstemmed | Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods |
| title_short | Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods |
| title_sort | synthesis spectroscopic ft ir ft raman nmr amp uv vis reactive elf lol fukui drug likeness and molecular docking insights on novel 4 3 3 methoxy phenyl 3 oxo propenyl benzonitrile by experimental and computational methods |
| topic | DFT FMO NBO NLO NMR UV-Vis |
| url | http://www.sciencedirect.com/science/article/pii/S2405844021025329 |
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