Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations

This study pairs measured spectra of fluphenazine dihydrochloride with density functional theory calculations, deriving its vibrational and spectroscopic assignments along with its electronic and reactivity properties. Natural bond orbital analysis described charge transfer within the molecule, frontier orbital gaps and time-dependent UV-visible spectra were computed across several solvents, and toluene ranked as the better solvent on solvation energy. Drug likeness was assessed, and molecular docking paired with molecular dynamics simulation was used to examine the compound against the SARS-CoV-2 main protease, a common target in antiviral screening.