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

Jamelah S Al-Otaibi; Y Sheena Mary; Y Shyma Mary; R Niranjana Devi; Sreejit Soman

doi:10.1016/j.molstruc.2022.133633

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

J Mol Struct. 2022 Nov 5:1267:133633. doi: 10.1016/j.molstruc.2022.133633. Epub 2022 Jun 30.

Authors

Jamelah S Al-Otaibi¹, Y Sheena Mary^{2

3}, Y Shyma Mary², R Niranjana Devi⁴, Sreejit Soman⁵

Affiliations

¹ Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
² Thushara, Neethinagar-64, Pattathanam, Kollam, Kerala, India.
³ Department of Physics, FMNC, Kollam, Kerala, India.
⁴ Department of Physics, Fatima College, Madurai, Tamilnadu, India.
⁵ Stemskills Research and Education Lab Private Limited, Faridabad, Hariyana, India.

Abstract

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.

Keywords: DFT; Fluphenazine; MD simulations; Reactivity analysis; Solvent effects.