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In silico repositioning of etidronate as a potential inhibitor of the Trypanosoma cruzi enolase
(Elsevier Science Inc, 2019-12)
Enolase is a glycolytic enzyme that catalyzes the interconversion between 2-phosphoglycerate and phosphoenolpyruvate. In trypanosomatids, enolase wasproposed as a key enzyme after in silico and in vivo analysis and it was ...
Computational and synthetic target-based approaches to the discovery of novel anticonvulsant compounds
(Bentham Science Publishers, 2021-05)
Background: During the past decades, an important number of anticonvulsant drugs have been incorporated into the collection of drugs to treat epilepsy. However, two main difficulties remain unsolved in therapy: the development ...
Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening
(American Chemical Society, 2017)
Molecular dynamics, density functional, ADMET predictions, virtual screening, and molecular interaction field studies for identification and evaluation of novel potential CDK2 inhibitors in cancer therapy
(AMER CHEMICAL SOC, 2008)
In this work, we have used molecular dynamics, density functional theory, virtual screening, ADMET predictions, and molecular interaction field studies to design and propose eight novel potential inhibitors of CDK2. The ...