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Vol. 37 No. 8 (2025): Vol 37 Issue 8, 2025

Copyright (c) 2025 S. Rekha, S. Tamilselvan, Malik Nasibullah, Mohd Asif, P. Manikandan, V.S. Jeba Reeda, S. Kaleeswaran

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Synthesis, Spectroscopic Characterization (FT-IR, FT-Raman and NMR) and in vitro Anticancer Activity of (E)-5-Bromo-3-((4-chloro-3-(trifluoromethyl)phenyl)imino)indolin-2-one

https://doi.org/10.14233/ajchem.2025.33983
S. Rekha
Department of Physics, Arignar Anna Government Arts College, Cheyyar-604407, India
https://orcid.org/0009-0007-0181-7783
S. Tamilselvan
Department of Physics, Arignar Anna Government Arts College, Cheyyar-604407, India
https://orcid.org/0000-0002-8285-4039
Malik Nasibullah
Medicinal Chemistry Laboratory-ICEIR, Department of Chemistry, Integral University, Lucknow-226026, India
https://orcid.org/0000-0002-4413-0515
Mohd Asif
Medicinal Chemistry Laboratory-ICEIR, Department of Chemistry, Integral University, Lucknow-226026, India
https://orcid.org/0000-0002-8787-192X
P. Manikandan
Department of Physics, Arignar Anna Government Arts College, Cheyyar-604407, India
https://orcid.org/0009-0003-9736-6294
V.S. Jeba Reeda
Department of Physics, Easwari Engineering College, Ramapuram, Chennai-600089, India
https://orcid.org/0000-0002-8641-3943
S. Kaleeswaran
Department of Physics, Madras Christian College, East Tambaram, Chennai-600059, India
https://orcid.org/0009-0005-8301-0048

Corresponding Author(s) : S. Rekha

rekhasowri@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 8 (2025): Vol 37 Issue 8, 2025

Abstract

This comprehensive study, combining theoretical insights with experimental validation, enhances the understanding of molecular structure, vibrational dynamics and electron delocalization through spectroscopic techniques. These methods were employed to analyze the synthesized hybrid oxindole Schiff base, specifically (E)-5-bromo-3-((4-chloro-(trifluoromethyl)phenyl)imino)indolin-2-one (5BTPIO) molecule, as well as its biological activities. Electron localization function (ELF), localized orbital locator (LOL) and reduced density gradient (RDG) investigations facilitated to classify the weakest interactions, bonding zones and electron energy density, respectively. The in vitro anticancer properties of the 5BTPIO molecule were also investigated. The in silico docking studies were executed to preliminarily assess the anticancer activity against 3G74, 4Z8Z and 7PGL proteins, revealing binding affinities of -6.08, -5.60 and -6.72 kcal/mol, respectively. DFT proved valuable in examining the stability of the molecular structure under optimal conditions, facilitating comparison studies that integrated both theoretical and experimental data.

Keywords

Hybrid oxindole DFT Docking studies Anticancer activity
(1)
Rekha, S.; Tamilselvan, S.; Nasibullah, M.; Asif, M.; Manikandan, P.; Reeda, V. J.; Kaleeswaran, S. Synthesis, Spectroscopic Characterization (FT-IR, FT-Raman and NMR) and in Vitro Anticancer Activity of (E)-5-Bromo-3-(4-Chloro-3-(trifluoromethyl)phenyl)imino)indolin-2-One. ajc 2025, 37, 2059-2071.
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