For lump lead nitrate (Pb(NO3)2) in pure water, the affiliation and thermodynamic association characteristics were assessed at 298.15, 303.15, 308.15, and 313.15K. based on the lump Pb(NO3)2 molar conductance, Estimates were made for the parameters of the solvation, such as the activity coefficient, enthalpy of association, free energy of association, association constant and entropy of association. From the interaction of bulk Pb(NO3)2 with Orange G, There were two stoichiometric complexes produced. 1:1 and 1:2 In the case of 1:1 (Pb(NO3)2/ Orange G) compared to 1:2 (Orange G in pure water as solvent), the complex Kf and ∆Gf are higher, indicating simpler complex formation. Temperature increase resulted in a drop in the formation constants. The complexation's negative ∆Gf values demonstrate that the process of complex synthesis was spontaneous and that the temperature improved the spontaneity. Finally , Orange G and its lead complex with the crystalline structure for the human prostate specific antibody (PSA) in a Fab sandwich have been subjected to molecular docking with a high affinity. Utilizing Docking Server software, Gaussian 09, DS Biovia Material Studio 2017, Material Studio 07.0, and molecular modelling and computational computations were completed.