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

Copyright (c) 2025 Jinigi Prem Chand, Nowduri Annapurna, Bonige Kishore Babu, Chandaka Manmadarao

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

Quantum-Spectroscopic, NCI Analysis and Anticancer Studies of E and Z Conformers of Rhodocorane

https://doi.org/10.14233/ajchem.2025.33674
Jinigi Prem Chand
Department of Engineering Chemistry, AU College of Engineering (A), Andhra University, Visakhapatnam-530003, India
https://orcid.org/0000-0002-2485-4284
Nowduri Annapurna
Department of Engineering Chemistry, AU College of Engineering (A), Andhra University, Visakhapatnam-530003, India
https://orcid.org/0000-0003-4946-5362
Bonige Kishore Babu
Department of Engineering Chemistry, AU College of Engineering (A), Andhra University, Visakhapatnam-530003, India
https://orcid.org/0000-0003-3201-2359
Chandaka Manmadarao
Department of Engineering Chemistry, AU College of Engineering (A), Andhra University, Visakhapatnam-530003, India
https://orcid.org/0009-0007-7667-0560

Corresponding Author(s) : Nowduri Annapurna

dr.nannapurna@andhrauniversity.edu.in

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

Abstract

In this work, theoretical methods were used to study the optimal geometries, vibrational frequencies and assignments for rhodocoranes E and Z (I & J) conformers. Time-dependent density functional theory (TD-DFT) revealed oscillator strengths and energy values aligning closely with the experiment results. Gauge-independent atomic orbital (GIAO) calculations provided 1H and 13C NMR chemical shifts, compared with the experimental data. The HOMO-LUMO analysis explored charge transfer, while natural bond orbital (NBO) analysis assessed stability via hyper-conjugation and charge delocalization. The molecular electrostatic potential (MEP) surfaces, infrared intensities and topological analyses using electron localization function (ELF) were also performed. Molecular docking studies evaluated anticancer activity against VEGFR-2 kinase inhibitors, targeting protein structures (1Y6B, 4AG8, 6GQO and 6GQP).

Keywords

Rhodotus palmatus TD-DFT ADMET Molecular docking Quantum-spectroscopic Anticancer activity
(1)
Chand, J. P.; Annapurna, N.; Babu, B. K.; Manmadarao, C. Quantum-Spectroscopic, NCI Analysis and Anticancer Studies of E and Z Conformers of Rhodocorane. ajc 2025, 37, 1932-1948.
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