Rational design of imidazolium based salts as anthelmintic agents

In present study, we have applied a combined experimental and computational approach to explicate several bred-in-the-bone notions for the rational designing of imidazolium derive salts as anthelmintic agents. Thirty derivatives of 1-methyl-3-alkylimidazolium and 1,2-dimethyl-3-alkylimidazolium differing in the length of N-alkyl chains and various counter anions (Br⁻, OH⁻ and BF4⁻) were synthesized and characterized. These ILs were assessed for their vermicidal activity (VA) and cell viability against the Pheretima posthuma and 3T3-40 L1 cell respectively. Subsequently, effects of different N-alkyl side-chain and methyl group at C-2 position of 1,2-dimethyl-3-alkylimidazolium derivatives on VA was also reported. The current findings suggest that VA depends on dose, nature of N-alkyl side-chain length, anionic moieties and hydrophobic factors. In most cases, ILs bearing hydroxide counter anion showed better VA than their Br⁻ and BF4⁻ counterparts. The experimental findings were complemented by QSAR modeling and molecular docking study to elucidate the contributing factors responsible for their activities and binding patterns in ligand-receptor complexes.

Duke Scholars

Author Hilal Rather