Experimental and computational studies of gliclazide inclusion complexes with β-cyclodextrin

•Stable inclusion complexes are formed between gliclazide and β-cyclodextrin in aqueous solutions.•The inclusion process was spontaneous and enthalpy driven.•The complexes were stabilized by hydrogen bonds between CO—HO and SO—HO groups and van der Waals contacts.•Gliclazide-β-cyclodextrin complexes can be considered as potential carriers for targeted drug transport and delivery. Gliclazide (GLC) inclusion complexes with β-cyclodextrin (βCD) were studied by UV–VIS and FT-IR spectroscopy. The recorded spectra confirmed formation of GLC-βCD binary complexes and GLC-(βCD)2 ternary complexes in aqueous solutions. UV–VIS measurements carried out for a number of temperatures allowed to determine the binding constants of the complexation reactions. The bioavailability of GLC-βCD and GLC-(βCD)2 was determined using the n-octanol/water partition coefficient. Experimental studies were supplemented with theoretical calculations. Quantum-chemical calculations and classical molecular dynamics simulations were used to describe the interactions in the host-guest inclusion complexes. [Display omitted]