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Abstract
Inclusion complex between glafenine hydrochloride (GLF) and β-cyclodextrin (β-CD) in aqueous medium was studied through a combination of experimental and computational studies in synergism with a scheme of quantitative Rotating frame Overhauser Effect Spectroscopy (ROESY) analysis that puts forth the means to analyse the computational models. Upon confirmation of the 1:1 inclusion complex formation by the shift in the β-CD cavity protons, intermolecular ROESY contacts were studied to interpret the portions of GLF engulfed. Docking studies showed that all the conformations involved ring A of GLF complexed which was in tune with the ROESY studies. Molecular mechanics (MM) studies were performed for ring A in two orientations from both cavity ends which helped in perceiving the inclusion mode. Minimum energy structures from the MM and molecular dynamics simulation studies were analysed quantitatively for obtaining the structure of the averaged ensemble.
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