Literature DB >> 27593339

Discovery of Novel Antischistosomal Agents by Molecular Modeling Approaches.

Ana C Mafud1, Leonardo G Ferreira2, Yvonne P Mascarenhas1, Adriano D Andricopulo2, Josué de Moraes3.   

Abstract

Schistosomiasis, a chronic neglected tropical disease caused by Schistosoma worms, is reported in nearly 80 countries. Although the disease affects approximately 260 million people, the treatment relies exclusively on praziquantel, a drug discovered in the mid-1970s that lacks efficacy against the larval stages of the parasite. In addition, the dependence on a single treatment has raised concerns about drug resistance, and reduced susceptibility has already been found in laboratory and field isolates. Therefore, novel therapies for schistosomiasis are needed, and several approaches have been used to that end. One of these strategies, molecular modeling, has been increasingly integrated with experimental techniques, resulting in the discovery of novel antischistosomal agents.
Copyright © 2016 Elsevier Ltd. All rights reserved.

Entities:  

Keywords:  Schistosoma; ligand-based drug design; molecular docking; quantitative structure–property relationship; structure-based drug design; virtual screening

Mesh:

Substances:

Year:  2016        PMID: 27593339     DOI: 10.1016/j.pt.2016.08.002

Source DB:  PubMed          Journal:  Trends Parasitol        ISSN: 1471-4922


  10 in total

1.  Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.

Authors:  Jeffrey R Wagner; Christopher P Churas; Shuai Liu; Robert V Swift; Michael Chiu; Chenghua Shao; Victoria A Feher; Stephen K Burley; Michael K Gilson; Rommie E Amaro
Journal:  Structure       Date:  2019-06-27       Impact factor: 5.006

2.  Therapeutic Effect of Diminazene Aceturate on Parasitic Blood Fluke Schistosoma mansoni Infection.

Authors:  Mariana G de Brito; Ana C Mengarda; George L Oliveira; Maria E Cirino; Tais C Silva; Rosimeire N de Oliveira; Silmara M Allegretti; Josué de Moraes
Journal:  Antimicrob Agents Chemother       Date:  2020-10-20       Impact factor: 5.191

3.  Promethazine exhibits antiparasitic properties in vitro and reduces worm burden, egg production, hepato-, and splenomegaly in a schistosomiasis animal model.

Authors:  Daniel B Roquini; Ramon M Cogo; Ana C Mengarda; Susana F Mazloum; Cristiane S Morais; Rogério P Xavier; Maria C Salvadori; Fernanda S Teixeira; Luiz E Ferreira; Pedro L Pinto; Thiago R Morais; Josué de Moraes
Journal:  Antimicrob Agents Chemother       Date:  2019-09-16       Impact factor: 5.191

4.  Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties.

Authors:  Jefferson A Rocha; Nayra C S Rego; Bruna T S Carvalho; Francisco I Silva; Jose A Sousa; Ricardo M Ramos; Ionara N G Passos; Josué de Moraes; Jose R S A Leite; Francisco C A Lima
Journal:  PLoS One       Date:  2018-06-26       Impact factor: 3.240

5.  Structure⁻Activity Relationship of Piplartine and Synthetic Analogues against Schistosoma mansoni and Cytotoxicity to Mammalian Cells.

Authors:  Yuri Campelo; Alicia Ombredane; Andreanne G Vasconcelos; Lucas Albuquerque; Daniel C Moreira; Alexandra Plácido; Jefferson Rocha; Harold Hilarion Fokoue; Lydia Yamaguchi; Ana Mafud; Yvonne P Mascarenhas; Cristina Delerue-Matos; Tatiana Borges; Graziella A Joanitti; Daniel Arcanjo; Massuo J Kato; Selma A S Kuckelhaus; Marcos P N Silva; Josué de Moraes; José Roberto S A Leite
Journal:  Int J Mol Sci       Date:  2018-06-19       Impact factor: 5.923

6.  Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities.

Authors:  Gilda Padalino; Iain W Chalmers; Andrea Brancale; Karl F Hoffmann
Journal:  Wellcome Open Res       Date:  2020-11-13

7.  Anti-schistosomal activities of quinoxaline-containing compounds: From hit identification to lead optimisation.

Authors:  Gilda Padalino; Nelly El-Sakkary; Lawrence J Liu; Chenxi Liu; Danielle S G Harte; Rachel E Barnes; Edward Sayers; Josephine Forde-Thomas; Helen Whiteland; Marcella Bassetto; Salvatore Ferla; George Johnson; Arwyn T Jones; Conor R Caffrey; Iain Chalmers; Andrea Brancale; Karl F Hoffmann
Journal:  Eur J Med Chem       Date:  2021-09-10       Impact factor: 6.514

Review 8.  Prediction of antischistosomal small molecules using machine learning in the era of big data.

Authors:  Samuel K Kwofie; Kwasi Agyenkwa-Mawuli; Emmanuel Broni; Whelton A Miller Iii; Michael D Wilson
Journal:  Mol Divers       Date:  2021-08-05       Impact factor: 2.943

9.  H1-antihistamines as antischistosomal drugs: in vitro and in vivo studies.

Authors:  Rogério P Xavier; Ana C Mengarda; Marcos P Silva; Daniel B Roquini; Maria C Salvadori; Fernanda S Teixeira; Pedro L Pinto; Thiago R Morais; Leonardo L G Ferreira; Adriano D Andricopulo; Josué de Moraes
Journal:  Parasit Vectors       Date:  2020-06-01       Impact factor: 3.876

10.  Pyrazoline derivatives as promising novel antischistosomal agents.

Authors:  Cristiane S Morais; Ana C Mengarda; Fábio B Miguel; Karine B Enes; Vinícius C Rodrigues; Maria Cristina C Espírito-Santo; Abolghasem Siyadatpanah; Polrat Wilairatana; Mara R C Couri; Josué de Moraes
Journal:  Sci Rep       Date:  2021-12-06       Impact factor: 4.379

  10 in total

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