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Mostrando ítems 11-20 de 312
Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors
(WILEY-BLACKWELL, 2011)
A myriad of methods are available for virtual screening of small organic compound databases. In this study we have successfully applied a quantitative model of consensus measurements, using a combination of 3D similarity ...
Structure-based virtual screening to get new scaffold inhibitors of the Ser/Thr protein kinase PknB from mycobacterium tuberculosis
(Bentham Science Publishers, 2016-12)
In search of new inhibitors of the Ser/Thr protein kinase PknB from Mycobacterium tuberculosis we carried out a structure-based virtual screening study to identify ATP-competitive inhibitors of this enzyme. These studies ...
In silico screening strategies for novel inhibitors of parasitic diseases
(Informa HealthcareLondon, 2011-05)
Introduction: Parasitic diseases are a major global problem causing long-term disability and death, with severe medical and psychological consequences around the world. Despite the prevalence of parasitic disease, the ...
Crystal structure of Schistosoma purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor
(ELSEVIER SCIENCE BV, 2010)
A novel inhibitor of Schistosoma PNP was identified using an ""in silico"" approach allied to enzyme inhibition assays. The compound has a monocyclic structure which has not been previously described for PNP inhibitors The ...
Identification of novel 11β-HSD1 inhibitors by combined ligand- and structure-based virtual screening
(2014)
11 beta-hydroxysteroid dehydrogenase type 1 (11β-HSD1) converts cortisone to cortisol in a NADPH dependent manner. Overexpression of 11β-HSD1 in key metabolic tissues is related to the development of type 2 diabetes, ...
Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents
(American Chemical Society, 2018-07)
The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular ...
Virtual Screening de compostos em estudos clínicos em humanos para possível atividade em catepsina B1 de Schistosoma mansoni
(Universidade Federal de São Paulo, 2022-02-11)
A esquistossomose é uma zoonose negligenciada causada por helmintos do
gênero Schistosoma spp que coloca em risco 800 milhões de pessoas globalmente.
Atualmente, o tratamento da doença conta apenas com apenas um fármaco, ...
Structure-based prediction of Mycobacterium tuberculosis shikimate kinase inhibitors by high-throughput virtual screening
(Bioorganic & Medicinal Chemistry letters, 2008-06-01)
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: The Main Protease (Mpro) Case Study
(American Chemical Society, 2021-07)
The scientific community is working against the clock to arrive at therapeutic interventions to treat patients with COVID-19. Among the strategies for drug discovery, virtual screening approaches have the capacity to search ...