About: RMSD of protein-drug complexes calculated from backbone atoms. Citric acid in blue, Fusidic Acid in pink, L-tryptophan in cyan, Carbamic acid in red, 2-(3-guanidinophenyl)-3-mercaptopropanoic acid in green complexes.

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Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization – Insight from DFT calculations, molecular docking and molecular dynamics 1

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Scientist
Olayinka I.Akinpelu, Monsurat M.Lawal , Hezekiel M.Kumalo , Ndumiso N.Mhlongo
Protein
Filamentous Temperature Sensitive Mutant Z (FtsZ)
Ligand
Citric acid, Fusidic Acid, L-tryptophan, Carbamic acid, 2-(3-guanidinophenyl)-3-mercaptopropanoic acid
Simulation Duration
InChIKey
KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Molecular Formula
C6H8O7
Protein Details
The filamentous temperature-sensitive protein Z (FtsZ) plays an important role in the bacterial cell division. In the process of bacterial cell division, FtsZ forms single-stranded filaments and then the highly dynamic Z-ring scaffold, followed by the recruitment of other cell division protein
Ligand Details
Sodium citrate/citric acid is used for urine alkalinization and for the prevention of nephrolithiasis (formation of kidney stones). Fusidic acid is an antibiotic.Tryptophan is marketed as a prescription drug (Tryptan) for those who do not seem to respond well to conventional antidepressants. Carbamate anticonvulsant agents are newer antiepileptic drugs whose exact mechanism of action is uncertain. It has some inhibitory effect at the N-methyl-D-aspartate (NMDA) receptors and slightly potentiates gamma-aminobutyric acid (GABA) activity. 2-(3-guanidinophenyl)-3-mercaptopropanoic acid compound belongs to the class of organic compounds known as benzene and substituted derivatives.
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