Theoretical and preliminary experimental investigations on the interactions between sugar cryptand and treosulfan

In this work, the recently synthesized molecule 1,10-N,N'-bis-(β-D-ureidocellobiosyl)-4,7,13,16-tetraoxa-1,10-diazacyclooctadecane (TN) was investigated for its ability to form a stable complex with the anticancer drug treosulfan in a 1:1 stoichiometry. Various experimental and theoretical techniques, including NMR spectroscopy, conductometry, and molecular modeling, were employed to study the structure and stability of the resulting complex. Significant changes in the chemical shifts observed in the NMR spectra confirm the formation of the complex. Conductometric measurements indicate that TN is highly soluble in water, while the TN: TREO complex remains thermodynamically stable over the temperature range of 293.15-313.15 K. The experimental observations are further supported by theoretical calculations, which show that the most energetically favorable configuration involves treosulfan interacting with multiple functional moieties of TN.