Molecular docking, potentiometric and thermodynamic studies of azo rhodanines

Abstract

Molecular docking was used to predict the binding between azo rhodanine derivatives (HLn) with the receptor prostate cancer 2Q7K hormone. The values of dissociation constant (pKH) of azo rhodanine derivatives (HLn) are correlated with Hammett's constant (σR). The proton-ligand dissociation constant of azo rhodanine derivatives (HLn) and metal-ligand stability constants of their complexes with metal ions (Mn2+, Co2+, Ni2+ and Cu2+) have been determined potentiometrically in 0.1M KCl and 40% (by volume) ethanol–water mixture and at 298, 308 and 318K. The stability constants of the formed complexes increase with the order Mn2+<Co2+<Ni2+<Cu2+. The effect of temperature was studied and the corresponding thermodynamic parameters (ΔG, ΔH and ΔS) were derived and discussed. The dissociation process of the ligands is non-spontaneous, endothermic and entropically unfavorable. The formation of the metal complexes has been found to be spontaneous, endothermic and entropically favorable.