Comprehensive Characterization and Biological Assessment of a Newly Synthesized Adenine Derivative via Spectroscopy and DFT Approaches

4-((E)-(7H-purin-6-ylimino)methyl)-3-ethoxyphenol (3 EA) was synthesized and characterized by UV, IR, 1H NMR and 13C NMR. The anticancer activity was evaluated through a cell viability assay (MTT assay) performed on two cell lines: Caco2 (Human colorectal cancer cell) and A549 (Human lung cancer cell line). The conformational analysis of 3EA was performed by Density Functional Theory (DFT) methods using 6-31 G (d, p) basis set by Gaussian 03 program. The IR frequencies were analysed by means of potential energy distribution (PED%) calculation using the vibrational energy distribution analysis (VEDA4) program. The theoretical IR vibrational frequencies and UV-Vis spectrum were found to be in good agreement with experimental values. The experimental NMR chemical shift values were compared with the theoretical values obtained by the DFT method. The stability of the molecule has been analysed using Natural Bond Orbital (NBO) analysis. The Schiff base 3EA was successfully synthesized, structurally characterized and its theoretical studies closely matched experimental results, confirming its stability and potential anticancer activity. NBO analysis, UV-Vis, IR and NMR data strongly support the molecule’s conformational and electronic properties.