Structural Comparative Analysis of Secreted NTPDase Models of Schistosoma mansoni and Homo sapiens

Souza, Vinícius Carius de; Nunes, Vinicius Schmitz; Vasconcelos, Eveline Gomes; Pinto, Priscila de Faria; Capriles, Priscila V. S. Z.

doi:10.1007/978-3-319-12418-6_12

Cited by 5 publications

(4 citation statements)

References 16 publications

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“…Previous studies have pointed out that the catalytic site of SmNTPDase 1 is highly positively charged, while in SmNTPDase 2, this cavity has an electrostatic negative profile ( Figure 5). [29,30] Zebish and coworkers showed that positive residues are essential to electrostatic interactions with the substrate [31] . The authors identified into RnNTPDase 1 (PDB3ZX3) that K257, F364, Y409, and Y413 residues are potentially involved in establishing the recognition and stacking interactions with nucleotide base.…”

Section: Resultsmentioning

confidence: 99%

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Cardamonin Presents in Vivo Activity against Schistosoma mansoni and Inhibits Potato Apyrase

Carvalho

Silva

Souza

et al. 2021

Chemistry & Biodiversity

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Schistosomiasis, a neglected tropical disease caused by Schistosoma species, harms over 250 million people in several countries. The treatment is achieved with only one drug, praziquantel. Cardamonin, a natural chalcone with in vitro schistosomicidal activity, has not been in vivo evaluated against Schistosoma. In this work, we evaluated the in vivo schistosomicidal activities of cardamonin against Schistosoma mansoni worms and conducted enzymatic apyrase inhibition assay, as well as molecular docking analysis of cardamonin against potato apyrase, S. mansoni NTPDase 1 and S. mansoni NTPDase 2. In a mouse model of schistosomiasis, the oral treatment with cardamonin (400 mg/kg) showed efficacy against S. mansoni, decreasing the total worm load in 46.8 % and reducing in 54.5 % the number of eggs in mice. Cardamonin achieved a significant inhibition of the apyrase activity and the three‐dimensional structure of the potato apyrase, obtained by homology modeling, showed that cardamonin may interact mainly through hydrogen bonds. Molecular docking studies corroborate with the action of cardamonin in binding and inhibiting both potato apyrase and S. mansoni NTPDases.

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Section: Resultsmentioning

confidence: 99%

“…The three‐dimensional (3D) model of SmNTPDase 1 and SmNTPDase 2 used in this study were previously published [29,30] …”

Section: Methodsmentioning

confidence: 99%

Cardamonin Presents in Vivo Activity against Schistosoma mansoni and Inhibits Potato Apyrase

Carvalho

Silva

Souza

et al. 2021

Chemistry & Biodiversity

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“…We selected the best model of each set by the visual inspection of each cluster's representative model. Figure 5 presents the final three best models (one from each set) aligned with the control structure, the 3D model of SmNTPDase2, previously published by (SOUZA et al, 2014). Table 4 presents the backbone Root Mean Square Deviation (RMSD) calculated using the RMSD plugin of PyMol (Schrödinger, LLC, 2015).…”

Section: Resultsmentioning

confidence: 99%

MHOLline 2.0: Workflow for automatic large-scale modeling and analysis of proteins

et al. 2020

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Genomes and their proteins can be analyzed by different perspectives, with different goals and applicability of results in several areas of research. In bioinformatics and computational biology, it is common the use of multiple combinations of programs and databases to extract information from the raw data. Choosing the proper program, setting its parameters, filtering the input files, extracting information from output files, and creating scripts for automating tasks can be challenging. This work describes the MHOLline, an online scientific workflow that provides a set of modules that enables a broad large-scale analysis of proteins (e.g. whole genomes) in a few hours. The version 1.0 (released in 2010), was wholly reformulated, and the new version 2.0 is available at www.mholline2.lncc.br. This version presents new features, modules, interface, code optimization, runtime reduction, more security, a new results visualization interface, and an automatic and user-friendly refinement page

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“…The three-dimensional (3D) model of apyrase, SmNTPDase 1, and SmNTPDase 2 used in this study were previously published [ 13 , 23 , 24 ].…”

Section: Methodsmentioning

confidence: 99%

Identification of Asiaticoside from Centella erecta (Apiaceae) as Potential Apyrase Inhibitor by UF-UHPLC-MS and Its In Vivo Antischistosomal Activity

et al. 2022

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Schistosomiasis, caused by parasites of the genus Schistosoma, is a neglected disease with high global prevalence, affecting more than 240 million people in several countries. Praziquantel (PZQ) is the only drug currently available for the treatment. S. mansoni NTPDases (known as SmNTPDases, ATP diphosphohydrolases or ecto-apyrases) are potential drug targets for the discovery of new antischistosomal drugs. In this study, we screen NTPDases inhibitors from Centella erecta (Apiaceae) using an ultrafiltration combined UHPLC-QTOF-MS method and potato apyrase, identifying asiaticoside as one of the apyrase-binding compounds. After isolation of asiaticoside from C. erecta extract, we assessed its in vivo antischistosomal activities against Schistosoma mansoni worms and its in vitro enzymatic apyrase inhibition. Also, molecular docking analysis of asiaticoside against potato apyrase, S. mansoni NTPDases 1 and 2 were performed. Asiaticoside showed a significant in vitro apyrase inhibition and molecular docking studies corroborate with its possible actions in potato apyrase and S. mansoni NTPDases. In mice harboring a patent S. mansoni infection, a single oral dose of asiaticoside (400 mg/kg. p.o.) showed significantly in vivo antischistosomal efficacy, markedly decreasing the total worm load and egg burden, giving support for further exploration of apyrase inhibitors as antischistosomal agents.

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Structural Comparative Analysis of Secreted NTPDase Models of Schistosoma mansoni and Homo sapiens

Cited by 5 publications

References 16 publications

Cardamonin Presents in Vivo Activity against Schistosoma mansoni and Inhibits Potato Apyrase

Cardamonin Presents in Vivo Activity against Schistosoma mansoni and Inhibits Potato Apyrase

MHOLline 2.0: Workflow for automatic large-scale modeling and analysis of proteins

Identification of Asiaticoside from Centella erecta (Apiaceae) as Potential Apyrase Inhibitor by UF-UHPLC-MS and Its In Vivo Antischistosomal Activity

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