Computational analysis of the interactions of a novel cephalosporin derivative with β-lactamases.

Anna VerdinoFelicia ZolloMargherita De RosaAnnunziata SorienteMiguel Ángel Hernández-MartínezAnna Marabotti

Published in: BMC structural biology (2018)

The detailed analysis of the complexes obtained by these simulations suggests possible hints to modulate the affinity of this compound towards these enzymes, in order to develop new derivatives with improved features to escape to degradation.

Keyphrases

molecular dynamics
gram negative
monte carlo
structure activity relationship
water soluble
capillary electrophoresis