Abstract

This study presents the synthesis and characterization of 2-(3-amino-5–2-hydroxy-3,5-dimethylphenyl)-5-methyl-1H-1,2,4-triazol-4(5H)-yl)-3-(1,5-dimethyl-1H-indol-3 yl)propanoic acid (ATIP). The structural, electronic, and chemical behavior of ATIP was investigated using density functional theory (DFT) at the B3LYP/6–31++G(d,p) level. The vibrational assignments and validation of the computational method were conducted by correlating the experimental and theoretical IR spectral data. The UV–vis absorption characteristics of ATIP were computed using the TD-DFT method at the B3LYP/6–31++G(d,p) level. The gauge-independent atomic orbital (GIAO) method was employed to acquire the NMR interaction spectra of the molecule. Global chemical reactivity descriptor (GCRD) parameters such as chemical potential (µ), chemical hardness (?), softness (S), electrophilicity index (?), and electronegativity (?) were assessed with a high degree of accuracy. The examination of topology focused on evaluating the pharmacological action of the molecule. Assessment of drug-likeness validated the biological characteristics. The correlations between topology and activity underscored the pharmacological importance of ATIP. The antibacterial activity has been shown to be effective against both Gram-negative and Gram-positive organisms. Additionally, the ligand ATIP was subjected to docking studies with Escherichia coli and Staphylococcus aureus, and the interactions between the ligand and protein were assessed through molecular docking analysis. © 2025 Wiley-VCH GmbH.