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Issue 63, 2015
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Simulating the inhibition reaction of Mycobacterium tuberculosisL,D-transpeptidase 2 by carbapenems

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Abstract

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.

Graphical abstract: Simulating the inhibition reaction of Mycobacterium tuberculosisl,d-transpeptidase 2 by carbapenems

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Publication details

The article was received on 17 Apr 2015, accepted on 30 Jun 2015 and first published on 30 Jun 2015


Article type: Communication
DOI: 10.1039/C5CC03202D
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Chem. Commun., 2015,51, 12560-12562

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    Simulating the inhibition reaction of Mycobacterium tuberculosisL,D-transpeptidase 2 by carbapenems

    J. R. A. Silva, T. Govender, G. E. M. Maguire, H. G. Kruger, J. Lameira, A. E. Roitberg and C. N. Alves, Chem. Commun., 2015, 51, 12560
    DOI: 10.1039/C5CC03202D

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