Simulating the inhibition reaction of Mycobacterium tuberculosis l , d -transpeptidase 2 by carbapenems

A theoretical free energy study describes the inactivation of a new tuberculosis target, the l,d-transpeptidase 2 enzyme. A new reaction mechanism of two carbapenem inhibitors is proposed and their molecular features are determined using QM/MM and PMF approaches. The theoretical findings with the new proposed mechanism agree in principle with the experimental data.