TY - JOUR ID - 47810 TI - 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 JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Kumer, Ajoy AU - Islam, Mohammad Jahidul AU - Khan, Md. Wahab AD - Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh AD - Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh AD - Department of Chemistry, Bangladesh University of Engineering and Technology, Dhaka-1000, Bangladesh Y1 - 2021 PY - 2021 VL - 8 IS - 3 SP - 252 EP - 264 KW - Pyridine KW - Ionic liquids KW - QSAR KW - HOMO -LUMO KW - and Pharmacokinetics DO - 10.22034/ijnc.2020.116920.1065 N2 - 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, lead likeness, solubility, and LogP o/w were calculated. UR - https://www.ijnc.ir/article_47810.html L1 - https://www.ijnc.ir/article_47810_c375eda2d2fbbafe8fa2ad83bc5a8efb.pdf ER -