title: Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems.
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.
authors.affiliation: Laboratório de Planejamento e Desenvolvimento de Fármacos, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Pará, Brazil. nahum@ufpa.br.
authors.forename: José Rogério A
authors.initials: JR
authors.lastname: Silva
authors.forename: Thavendran
authors.initials: T
authors.lastname: Govender
authors.forename: Glenn E M
authors.initials: GE
authors.lastname: Maguire
authors.forename: Hendrik G
authors.initials: HG
authors.lastname: Kruger
authors.forename: Jerônimo
authors.initials: J
authors.lastname: Lameira
authors.forename: Adrian E
authors.initials: AE
authors.lastname: Roitberg
authors.forename: Cláudio Nahum
authors.initials: CN
authors.lastname: Alves
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D015780:Carbapenems / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D056004:Molecular Dynamics Simulation; D009169:Mycobacterium tuberculosis / Q000187:drug effects / Q000201:enzymology*; D010458:Peptidyl Transferases / Q000037:antagonists & inhibitors / Q000378:metabolism*; D011485:Protein Binding; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000900:Anti-Bacterial Agents; D015780:Carbapenems; D010458:Peptidyl Transferases