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

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.