Interaction of anti-inflammatory drug nimesulide with ionic and non-ionic surfactant micelles: Insights from spectral and bioinformatics approach

Abstract

The present work reports the interaction of anti-inflammatory drug nimesulide with cationic (CTAB, HDPC), anionic (SDS) and non-ionic (Triton X-100) surfactant micelles. The drug-micelles systems were studied by UV–Vis absorption spectroscopy to estimate the binding constant (Kb), partition coefficient (Kx) and the free energy of binding and partition (ΔGb, ΔGx). The values of Kb indicate a stronger interaction between nimesulide and cationic micelles due to cumulative electrostatic and hydrophobic forces. Also, the higher values of Kx obtained for HDPC and CTAB micelles point out a higher drug concentration in cationic micelles than in the surrounding aqueous medium, as against SDS and Triton X-100 micelles. The bioinformatic methods were used to evaluate the pharmacokinetic, pharmacogenomic and pharmacodynamic profiles of the nimesulide, CTAB, HDPC, SDS, and Triton X-100. Our results showed that all compounds exhibit good intestinal absorption, good BBB and CNS permeabilities, and low toxicity features. Also, the ecotoxicity of compounds was quantified. Various pharmacogenomic features of compounds were recorded. Supplementary, we conducted an extensive analysis based on various aspects of the structural and functional features of compounds, such as their electronic (dipole moment, frontiers orbital energies), steric, and hydrophobic features. Experimental and theoretical results show that CATB and HDPC cationic micelles may be better drug delivery agents for nimesulide.