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Vol. 38 No. 7 (2026): Vol. 38, No 7 (2026)

Copyright (c) 2026 S. Asokan, S. Sebastian, S. Sylvestre, S. Silvan, R. Sagayaraj, S. Vanitha

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Structural, Spectroscopic, Thermal, Wavefunction, DFT, Antibacterial and Molecular Docking Investigations on Ethyl 3,4-dihydroxy Benzoate: A Promising Anticancer Agent

https://doi.org/10.14233/ajchem.2026.36019
S. Asokan
P.G. & Research Department of Physics, St. Joseph’s College of Arts & Science (Autonomous), Cuddalore-607001, India; Department of Physics, Manakula Vinayagar Institute of Technology, Puducherry-605107, India
https://orcid.org/0009-0002-8533-1337
S. Sebastian
P.G. & Research Department of Physics, St. Joseph’s College of Arts & Science (Autonomous), Cuddalore-607001, India
https://orcid.org/0000-0002-9958-9729
S. Sylvestre
Department of Chemistry, School of Mathematics and Natural Sciences, Mukuba University, Kitwe 20382, Zambia
https://orcid.org/0000-0002-0217-7809
S. Silvan
P.G & Research Department of Biochemistry, St. Joseph’s College of Arts & Science (Autonomous), Cuddalore-607001, India
https://orcid.org/0000-0002-4973-8706
R. Sagayaraj
P.G. & Research Department of Physics, St. Joseph’s College of Arts & Science (Autonomous), Cuddalore-607001, India
https://orcid.org/0000-0003-3979-6846
S. Vanitha
P.G. & Research Department of Physics, St. Joseph’s College of Arts & Science (Autonomous), Cuddalore-607001, India
https://orcid.org/0009-0005-6174-8762

Corresponding Author(s) : S. Sebastian

sebastian_astro@yahoo.com

Asian Journal of Chemistry, Vol. 38 No. 7 (2026): Vol. 38, No 7 (2026)

Abstract

In this study, ethyl 3,4-dihydroxybenzoate (EDB) was investigated through both experimental and density functional theory (DFT) approaches. The optimized molecular geometry was compared with the available single-crystal X-ray diffraction (XRD) data. The FT-IR and FT-Raman spectra were recorded and correlated with the theoretically calculated vibrational wavenumbers, and the potential energy distribution (PED) contributions were analyzed. The UV-Vis absorption spectrum was recorded in the range of 200-800 nm and compared with the results obtained from time-dependent DFT (TD-DFT) calculations. Charge transfer interactions within the molecule were examined using natural bond orbital (NBO) analysis. Thermogravimetric and differential thermal analyses (TG-DTA) were performed to evaluate the thermal stability and decomposition behavior of EDB. Furthermore, frontier molecular orbital (HOMO–LUMO) analysis, electron–hole pair analysis, electron localization function (ELF), localized orbital locator (LOL) and reduced density gradient (RDG) analyses were carried out using the Multiwfn program to gain deeper insight into the electronic structure and intermolecular interactions of the molecule. The antibacterial activity of EDB was evaluated against different bacterial strains, and the minimum inhibitory concentration (MIC) values were determined. In addition, molecular docking studies were performed using AutoDock software to investigate protein–ligand interactions and to assess the potential anticancer activity of EDB against breast and lung cancer targets.

Keywords

Spectra Benzoate Docking Electron-hole Reactive descriptor
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Asokan, S.; Sebastian, S.; Sylvestre, S.; Silvan, S.; Sagayaraj, R.; Vanitha, S. Structural, Spectroscopic, Thermal, Wavefunction, DFT, Antibacterial and Molecular Docking Investigations on Ethyl 3,4-Dihydroxy Benzoate: A Promising Anticancer Agent. ajc 2026, 38, 1725-1742.
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