Molecular docking and molecular dynamics studies on β-lactamases and penicillin binding proteins

Molecular docking analysis of β-lactam antibiotics was performed with PBP2a, PBP2b, PBP2x and SHV-1 proteins, and the best interaction is observed between Ceftobiprole and the PBP2x complex; furthermore the stability of the complex is confirmed using simulation studies; our results show that the Ceftobiprole–PBP2x complex shows high stability as evident by RMSD,R_gand H-bonds.