It is a fact that solute–solvent interactions particularly the hydrogen bonding interactions between glutathione and water ARN-509 are of molecular nature, and thus, they must be treated at the molecular level. The so-called micro-solvation model, involving glutathione molecule surrounded with a number of water molecules, is expected to reproduce calculated results in a better agreement with the experimental parameters since such a model will be more realistic than simple solvation model. The presence of hydrogen bonds is also taken care in micro-solvation model. Therefore, we have also performed DFT calculations of glutathione–water cluster in which a glutathione molecule is surrounded by six molecules of water. The calculated values of molecular parameters of the cluster have also been inserted in Table 1. Calculated molecular parameters are in good agreement with the experimental values as reported in the literature .
Fig. 2. Electronic absorption spectra of glutathione; (a) simulated with TDDFT; and (b) observed in water with molar concentration of 1.71 × 10−4 M.Figure optionsDownload full-size imageDownload as PowerPoint slide