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

• Published in: Journal of molecular structure 2022-11, Vol.1267, p.133633-133633, Article 133633
• Main Authors: Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Devi, R. Niranjana, Soman, Sreejit
• Format: Article
• Language: English
• Subjects: DFT; Fluphenazine; MD simulations; Reactivity analysis; Solvent effects
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.133633

•Vibrational spectra analysis of Fluphenazine dihydrochloride.•Non-covalent interactions and hydrogen bonding interactions.•Toluene is the best solvent for FDD according to solvation energy values.•Fluphenazine dihydrochloride is well accommodated in the binding cavity of SARS-CoV-2 main protease. The Gaussian 09 DFT tool is used to investigate the formational electronic behaviour, reactivity analysis and biological properties of fluphenazine dihydrochloride (FDD). The quantum computation is used to determine the spectroscopic and vibrational assignments of FDD. The NBO method explains charge transfer and molecular interactions. Energy gap values are determined using FMO analysis in different solvents and toluene is a better solvent due to higher value of solvation energy. The UV-visible spectra are investigated in various solvents using the TD-DFT method. Electrostatic potential, the wave function related properties such as LOL, NCI and RDG are determined in gaseous phase. Furthermore, the drug likeness is analyzed. At last, a docking study with MD simulation is used to investigate FDD's antiviral activity against SARS-CoV-2 main protease.