Quantitative structure activity relationship of tetraaza macrocyclic vehicle DO3A with lanthanide relaxivity and hydrophobicity

MRI has emerged as a powerful tool in the identification and study of diseases. We report an attempt to recognize the structural and physicochemical requirements for better contrast properties of MRI contrast agents. In the present study, an attempt has been made to correlate the relaxivity data of different compounds of DO3A [1,4,7,10-tetraazacyclododecane-1,4,7-tris (methylenecarboxylic acid)] series, in terms of quantitative structure activity relationships (QSAR) to understand the chemical-biological interactions. QSAR results have shown that the relaxivity of DO3A based compounds depend largely on their hydrophobicity. The 2D QSAR model for AlogP using MLR method resulted in Eq. \(AlogP = - 22.444 + 0.709917{\text{MR}} - 0.389389{\text{MW}} - 17.629{\text{HBD}} + 2.28677{\text{PSA}}\quad R^{ 2} = 0. 9 1, \, Q^{ 2} = 0. 8 6, \, s = 0. 1 8, \, F = 9 8. 10 2.\)