Study of interaction of Human serum albumin with Zidovudine (Anti-HIV Drug) by docking simulation

MONIR SHALBAFAN¹ ALIREZA KHAKPOUR²

1) PHD STUDENT IN PHYSHYCAL CHEMISTRY
2) PHD STUDENT IN MANAGMANT

IOI Code : XYBB-ZHEKA
Publication : 3rd International Conference On Research Science And Technology(3rstconf.com)
Abstract :
    Human serum albumin (HSA) is one of the main endogenous vehicles for biodistribution of molecules by blood plasma. Association constants and thermodynamic parameters for the interaction of HSA with Zidovudine were studied by docking. Docking study suggests that Zidovudine is able to interact with HSA by means of hydrogen bonds with one hystidine , four arginine residues, whereas the N=N=N group is inserted in a hydrophobic pocket, close to Trp-214The Estimated of Gibbs free energies( ΔG° (kcal/mol)) is equal to -4.98 for the best model. The negative values of ΔG° indicate a spontaneous process. The association constant value (Ka ≈ 6.25×103 L•mol−1) is favorable for its efficient biodistribution by blood plasma.

Keywords : human serum albumin zidovudine docking thermodynamic parameters