Cuspareine as an
antiviral alkaloid can be used in the treatment of
COVID-19. In this study, we introduced the
ionic liquids (ILs) concluded cuspareinium as a
cation with CH3COO-, CF3COO-, and PF6 as
anions. The optimized geometry, thermodynamic parameters, and reactivity descriptors were calculated with density functional theory (DFT) approach and time-dependent density functional theory (TD-DFT) using B3LYP/6-311G. In addition, the UV and IR spectra of the introduced ILs were investigated. Based on DFT calculation, the designed IL CH3COO- can be to the most suitable
anions due to most solubility in the water. DFT studies displayed that all the introduced ILs have more polarity than pristine
cuspareine and CH3COO--cuspareine is the most polarity due to high dipole moment. Also, the thermo- chemical data of the designed
ionic liquids revealed that PF6-cuspareine is distinguished to be stable. A molecular docking study of the designed ILs with 6 LU7
protease was performed to display interactions and binding energy. Results of molecular docking displayed that CH3COO- ion liquid has the highest binding energy (- 7.20 kcal/mol) and Ala7, and Lys 5 residues are involved in an interaction. DFT and molecular docking studies of
cuspareine as
alkaloid based on
ionic liquids can be helpful to for more
pharmaceutical and
biological researches of
cuspareine as an
antiviral agent against
COVID-19.