Exploration of Experimental, Theoretical, Molecular Docking, and Electronic Excitation Studies of Carboxylate-Appended (2-Pyridyl)Alkylamine Ligand †

Abstract

‘In this study, we employed density functional theory (DFT)/B3LYP method with a 6-311++G(d,p) basis set to analyze the infrared and UV spectra of a carboxylate-appended (2-pyridyl)alkylamine ligand. The FT-IR spectra were recorded within the range of 4000–500 cm-1. Geometrical parameters, energies, and wavenumbers were determined, and the fundamental vibrations were assigned based on the potential energy distribution (PED) of the vibrational modes. The UV spectrum of the compound was measured in various solvents, namely DMSO, CHCl3, and CH3OH. The 1H-NMR shifts were estimated using the GIAO method, and the results were compared to experimental spectra. To further investigate the electronic properties, including excitation energies, absorption wavelengths, and highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energies, we employed the DFT/B3LYP approach. The degree of electron localization was assessed through analysis of the ELF diagram. Additionally, a molecular electrostatic potential (MEP) was generated, and a 3-D color representation was utilized to visualize reactive sites. Lastly, a biological study involving molecular docking was conducted using six different receptors in order to identify optimal ligand-protein interactions and assess drug similarities.’