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Vol. 37 No. 10 (2025): Vol 37 Issue 10, 2025

Copyright (c) 2025 Johanan christian prasana, B Aysha Rifana, A Anuradha

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Structural, Spectroscopic, Electronic, Topological and Biological Analysis of Two Phytochemical Compounds as Anti-inflammatory Agents

https://doi.org/10.14233/ajchem.2025.34365
B. Aysha Rifana
Department of Physics, Madras Christian College (Affiliated to University of Madras), East Tambaram, Chennai-600059, India
https://orcid.org/0000-0002-8681-9783
A. Anuradha
PG & Research Department of Physics, Queen Mary’s College (Affiliated to University of Madras), Chennai-600004, India
https://orcid.org/0009-0005-8113-5330
Johanan Christian Prasana
Department of Physics, Madras Christian College (Affiliated to University of Madras), East Tambaram, Chennai-600059, India
https://orcid.org/0000-0001-9899-2025

Corresponding Author(s) : Johanan Christian Prasana

reachjcp@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 10 (2025): Vol 37 Issue 10, 2025

Abstract

4-Hydroxy-3,5-dimethoxybenzoic acid (4HDA) and zingerone are the two phytochemical compounds with significant therapeutic potential. In this work, the structural, electronic and pharmaceutical properties of both compounds were investigated using computational methods. Density Functional Theory (DFT) was employed to investigate the atomic configurations and electronic properties of the target compounds. Spectroscopic analyses, including FT-IR, FT-Raman, and UV-Visible spectroscopy, were conducted to validate the structural characteristics. Frontier Molecular Orbital (FMO) analysis provided global reactivity descriptors to evaluate molecular stability and reactivity. Transition density matrix (TDM) heat maps were used to examine electronic excitation pathways, while molecular electrostatic potential (MEP) mapping identified electrophilic and nucleophilic regions. Topological analysis further elucidated surface characteristics, and drug-likeness assessments confirmed that both compounds fall within the optimal range for pharmaceutical applicability. Blood-brain barrier, gastrointestinal absorption and metabolic stability were also studied. Half-maximal inhibitory concentration of 4HDA and zingerone on the L929 cell line was obtained through MTT assay. Molecular docking studies revealed strong binding affinities of 4HDA and zingerone with protein 2az5 (TNF alpha protein) and 2bxk (macrophage inflammatory protein 2), showing better interactions compared to the commercially available drug (mesalamine). These findings suggest that 4HDA and zingerone can be potential candidates for inflammatory bowel disease.

Keywords

DFT Frontier molecular orbital Molecular electrostatic potential Drug likeness Cytotoxicity Molecular docking
(1)
Rifana, B. A.; Anuradha, A.; Prasana, J. C. Structural, Spectroscopic, Electronic, Topological and Biological Analysis of Two Phytochemical Compounds As Anti-Inflammatory Agents. ajc 2025, 37, 2431-2448.
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