Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory

Abstract

Quantum chemical, spectroscopic and bioactivity studies of pharmacologically active Ethyl 4‑hydroxy 3‑methoxy ethyl cinnamate (EHMC) were investigated. By optimizing the geometric structural parameters, it was theoretically possible to obtain the FTIR &UV–Vis absorbance of the EHMC in both protic and aprotic solvents. PED values were computed, and vibrational assignments were identified. The TD-DFT approach and the IEFPCM model were used for simulating the UV spectra of the EHMC chemical. This study presents a comprehensive analysis of molecular parameters, including topological features of electron density, Reduced density gradient (RDG), NBO hyperconjugative interaction energies, frontier molecular energies (FMO) energies, and chemical reactivity descriptors across various solvents. MEP distinguishes between nucleophilic & electrophilic locations and determines a molecule's 3D charge distribution. Electrophilic and nucleophilic strength inside a molecule explained by Fukui function and Mullikan's charge. Furthermore, drug likeness and ADMET analysis were conducted to ascertain the biological characteristics and molecular docking investigation was also performed to explore the biological function of the title substance.