2022
DOI: 10.1080/14756366.2022.2045590
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Drug-like molecules with anti-trypanothione synthetase activity identified by high throughput screening

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Cited by 17 publications
(16 citation statements)
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References 69 publications
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“…Notably, the strictly conserved residues important for the catalysis of ATP at S1 and orientation of ligands at S3 comprising Arg313, Ser336, and Cys341 (nonconserved) are affected due to the dynamics of Arg569 upon ligand binding Figure . Findings from MD simulations not just highlight the critical role of Arg569 but also indicate the presence of a possible allosteric site S4 near the catalytic site S3 of TSA that has been reported in multiple experimental studies. , In the same context, the study conducted by Koch et al reports the possibility of an allosteric site, concurrent with the current study that should undergo experimental and NMR crystallography in future studies, especially in connection to the orientation of Arg569 (horizontally aligned).…”
Section: Resp Chargessupporting
confidence: 69%
“…Notably, the strictly conserved residues important for the catalysis of ATP at S1 and orientation of ligands at S3 comprising Arg313, Ser336, and Cys341 (nonconserved) are affected due to the dynamics of Arg569 upon ligand binding Figure . Findings from MD simulations not just highlight the critical role of Arg569 but also indicate the presence of a possible allosteric site S4 near the catalytic site S3 of TSA that has been reported in multiple experimental studies. , In the same context, the study conducted by Koch et al reports the possibility of an allosteric site, concurrent with the current study that should undergo experimental and NMR crystallography in future studies, especially in connection to the orientation of Arg569 (horizontally aligned).…”
Section: Resp Chargessupporting
confidence: 69%
“…Kinetic, thermodynamic and computational approaches suggested that paullones occupy the Spd/Gsp binding site of TryS [ 26 , 48 ]. Thus, the paullone derivatives were docked into the Spd/Gsp site to analyse an alternative plausible binding mode.…”
Section: Resultsmentioning
confidence: 99%
“…The study was performed as per the modified method described by Benitez et al 2022 [25] . The inhibition studies were performed with the inhibitors (allopurinol, chrysophanol and OMC) at two different assay conditions.…”
Section: Methodsmentioning
confidence: 99%