Studies on inclusion complexation between 4,4′-dihydroxybiphenyl and β-cyclodextrin by experimental and theoretical approach

The inclusion complex formation between 4,4′-dihydroxybiphenyl (DHBP) and β-cyclodextrin (β-CD) in aqueous state were studied by UV–Visible spectroscopy, Fluorescence spectroscopy and electrochemical study (cyclic voltammetry, CV). The solid state complex between β-CD and DHBP were characterized by FT-IR, XRD techniques and SEM morphological studies. The β-CD: DHBP inclusion complex obtained by molecular docking studies was in good correlation with the results obtained through experimental methods. The binding constant of ‘β-CD: DHBP’ inclusion complex was calculated using Benesi–Hildebrand plot at 303 K. The experimental results indicated that the inclusion process is an exergonic and spontaneous process. The point energy, stabilization energy upon complexation and frontier molecular orbital’s were obtained. The calculation results correlates well with the docking and experimental observations.