Issue 63, 2015
From the journal:

Chemical Communications

Simulating the inhibition reaction of Mycobacterium tuberculosisl,d-transpeptidase 2 by carbapenems†

José Rogério A. Silva,ab   Thavendran Govender,c   Glenn E. M. Maguire,c   Hendrik G. Kruger,c   Jerônimo Lameira,a   Adrian E. Roitberg*b  and  Cláudio Nahum Alves*ab  

* Corresponding authors

a Laboratório de Planejamento e Desenvolvimento de Fármacos, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Pará, Brazil
E-mail: nahum@ufpa.br
Fax: +55 91-3201 7363
Tel: +55 91-3201 8235

b Department of Chemistry, University of Florida, Gainesville, Florida, USA
E-mail: roitberg@ufl.edu
Fax: +1 352 392 8722
Tel: +1 352 392 6972

c Catalysis and Peptide Research Unit, School of Health Sciences, University of Kwazulu-Natal, Durban 4001, South Africa

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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Article information

DOI
https://doi.org/10.1039/C5CC03202D
Article type
Communication
Submitted
17 Apr 2015
Accepted
30 Jun 2015
First published
30 Jun 2015

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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