Comprehensive Theoretical and Experimental Investigation of 5M2OT4CA: Synthesis, Crystal Growth, DFT Spectroscopic Characterization, Molecular Docking and Pharmaceutical Potential Assessment

Abstract

To investigate the structural, spectroscopic, pharmaceutical, and environmental significance of (5)-methyl-(2)-oxo-(1,3)-thiazolidine-(4)-carboxylic acid (5M2OT4CA), a high-quality single crystal was successfully grown from an aqueous medium at room temperature using the slow evaporation method. The observed spectral features were confirmed by DFT calculations using the B3LYP/6-311++G(d,p) method. To clarify charge distribution, reactivity, and intramolecular interactions, investigations of the FMO, molecular electrostatic potential (MESP), and natural bond orbital (NBO) were performed. Optoelectronic applicability was assessed by evaluating nonlinear optical (NLO) features. Furthermore, molecular docking against Egl Nine Homolog 3 (EGLN3) revealed strong binding affinity and stable ligandprotein interactions, supporting its pharmacological potential.