A computational estimation for alkyl chain effect in Schiff base pyridinium fluoride ionic liquid on chemical reactivity, thermophysical properties, pharmacokinetics, and biological activity by DFT approach

Document Type : Research Paper


1 Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh

2 Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh

3 Department of Chemistry, Bangladesh University of Engineering and Technology, Dhaka-1000, Bangladesh


Amphiphilic pyridinium fluoride is the novel class of ionic liquid for drug discover for their biological and pharmacological activity. In this case, amphiphilic pyridinium cation was selected to this study. Changing the alkyl chain length, the effect was estimated on thermophysical, chemical, and biological activity. Using density functional theory (DFT), thermophysical and HOMO, LUMO were optimized and calculated. From HOMO, LUMO, the ionization energy, electronegativity, softness, hardness, electrophilicity (ω), and chemical potential (μ) were calculated. The HOMO, LUMO, and HOMO-LUMO gap are near to-8.85, -0.85, and 8.0. From QSAR study, the value of the Log P is from +1.5 to +2.6 as hydrophobic nature. As is observed the pharmacokinetics data, the Lipinski rule, bioavailability score, leadlikeness, solubility, and LogP o/w were calculated.


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