Drug repurposing approach against Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase: insight from molecular dynamics simulations

2021 ◽  
Vol 47 (16) ◽  
pp. 1313-1325
Author(s):  
Kimona Kisten ◽  
Hezekiel M. Kumalo ◽  
Kgothatso E. Machaba ◽  
Umar Ndagi ◽  
Ndumiso N. Mhlongo
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Molecular Dynamics Simulations ◽  
Acyl Carrier Protein ◽  
Drug Repurposing ◽  
Carrier Protein ◽  
Dynamics Simulations

Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulations

2017 ◽  
Vol 23 (4) ◽  
Author(s):  
Arethusa Lobo Pimentel ◽  
Regiane Bertin de Lima Scodro ◽  
Katiany Rizzieri Caleffi-Ferracioli ◽  
Vera Lúcia Dias Siqueira ◽  
Paula Aline Zanetti Campanerut-Sá ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Molecular Dynamics Simulations ◽  
Clinical Isolates ◽  
Catalase Peroxidase ◽  
Dynamics Simulations

scholarly journals The origin of specificity and insight into recognition between an aminoacyl carrier protein and its partner ligase

2015 ◽  
Vol 17 (29) ◽  
pp. 19030-19038 ◽  
Author(s):  
Aleksandra Maršavelski ◽  
Marko Močibob ◽  
Ita Gruić-Sovulj ◽  
Robert Vianello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carrier Protein ◽  
Carrier Proteins ◽  
Prosthetic Group ◽  
Dynamics Simulations ◽  
Insight Into

Molecular dynamics simulations reveal how a ligase discriminates between the three types of the aminoacyl carrier proteins differing only in the form of the attached prosthetic group.

Dual targeting approach for Mycobacterium tuberculosis drug discovery: insights from DFT calculations and molecular dynamics simulations

2019 ◽  
Vol 31 (2) ◽  
pp. 557-571 ◽  
Author(s):  
Murtala A. Ejalonibu ◽  
Ahmed A. Elrashedy ◽  
Monsurat M. Lawal ◽  
Mahmoud E. Soliman ◽  
Sphelele C. Sosibo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Drug Discovery ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
Dual Targeting ◽  
Dynamics Simulations
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