Computational Exploration of the Interaction between Bovine Serum Albumin and Iron(III)-Containing Polyoxometalates: A Novel Biocatalyst

Identifier:  TFG:8992

Handle: https://hdl.handle.net/20.500.11797/TFG8992

Authors:  Moreno Vargas, Carles

Abstract:
This Final Degree Project computationally investigates the interaction between bovine serum albumin (BSA) and Keggin and Dawson type polyoxometalates functionalized with Fe(III), with the aim of understanding their role as biocatalysts in photochemical oxidations. By means of molecular docking and 20 and 100 ns molecular dynamics simulations, the most stable binding sites have been identified, highlighting a new high affinity site (IC). The structural stability, interaction energy and solvent effect have been analyzed, observing a marked hydrophilic preference of POMs. The results provide a basis for the rational design of artificial metalloenzymes.