Synthesis, spectral characterization, DFT and docking studies
of 5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-pyrazole
and 5-(4-chlorophenyl)-3-(coumarin-3-yl)isoxazole
- Received: January, 4, 2023
- Revised: June, 26, 2023
- Accepted for publication: June, 26, 2023
- DOI 10.26902/JSC_id115488
- EDN: SGWMFG
- Views: 217
Department of Chemistry and Research Centre, Nesamony Memorial Christian College, Marthandam, Tamilnadu, India
Five membered hetrocyclic moieties have been proved to possess strong biological activities. The compounds 5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-pyrazole and 5-(4-chlorophenyl)-3-(coumarin-3-yl)isoxazole were synthesized and characterized by IR, 1H and 13C NMR, and
high-resolution mass spectrometry. The structural optimization and the
interpretation of theoretical vibrational spectra is made by the Gaussian09 software and
the B3LYP/6-31G density functional theory (DFT) approach. Bond lengths, bond
angles have all been studied. The Mulliken population analysis on atomic charges is
performed. The thermodynamic stability in the ground state and reactivity of
the compounds in the excited state are explained by the HOMO–LUMO energy gap.
The molecular docking study is carried out using PyRx. The anti-oxidant activities of the derivatives were
determined by DPPH scavenging assay. The synthesized compound showed remarkable
antioxidant activity. The newly synthesized compounds were tested for their anticancer activity against
HeLa cell line in vitro by MTT
assay method.
Keywords: B3LYP, DFT, FTIR, Gaussian, HOMO, LUMO, Mulliken charges
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Импакт-фактор 2024 1.4 |
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Срок опубликования 4 мес |
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XII Национальная кристаллохимическая конференция Апатиты, 4–12 июля 2026 г. |
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