Experimental and molecular modeling investigations of inclusion complexes of imazapyr with 2-hydroxypropyl(β/γ) cyclodextrin

摘要: Abstract The inclusion complexes of imazapyr (IMA) with 2-hydroxypropyl(β/γ) cyclodextrins (HP β/γ-CD), have been studied in aqueous media and the solid state. In this work, fluorescence spectroscopy, electrospray-ionization mass spectrometry (ESI-MS), 1HNMR were used to investigate characterize IMA solutions. state obtained by freeze drying characterized Fourier transform infrared spectroscopy (FTIR), powder X-ray diffraction (PXRD). most predominant both hosts are 1:1 guest: host complexes. association constants IMA-HP β-CD γ-CD 115 ± 23 215 ± 80 L mol−1, respectively. Molecular dynamic (MD) simulations monitor mode also stability these at atomistic levels. results indicated that highly stable media, thereby corroborating experimental results. Additionally, it has demonstrated addition hydrophobic effects van der Waals interactions presence hydrogen bonding type H O CH between guest enhanced remarkably.