Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach

Quantum mechanical features of fexofenadine, along with various spectroscopic experimental techniques. The predicted vibrational frequencies are comparable to the obtained spectra during the molecular geometry and vibrational analysis processes. Utilizing the Fukui function and natural bond orbital analysis, the sites that react within the molecule were investigated. Theoretical approach Ultraviolet spectra and the outcomes are then checked with experimental spectra. The most stable ligand-protein interactions were found using molecular docking in a biological investigation that includes different receptors. Comprehensive analysis of the molecule’s pharmacokinetic profile encompassed drug-likeness assessment and pharmaceutical properties, while molecular dynamics simulations probed its stability, as outlined in the study’s title.