| Using topological indices to predict anti-Alzheimer and anti-parasitic GSK-3 inhibitors by multi-target QSAR in silico screening. | |
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MedLine Citation:
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PMID: 20714305 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Plasmodium falciparum, Leishmania, Trypanosomes, are the causers of diseases such as malaria, leishmaniasis and African trypanosomiasis that nowadays are the most serious parasitic health problems worldwide. The great number of deaths and the few drugs available against these parasites, make necessary the search for new drugs. Some of these antiparasitic drugs also are GSK-3 inhibitors. GSKI-3 are candidates to develop drugs for the treatment of Alzheimer's disease. In this work topological descriptors for a large series of 3,370 active/non-active compounds were initially calculated with the ModesLab software. Linear Discriminant Analysis was used to fit the classification function and it predicts heterogeneous series of compounds like paullones, indirubins, meridians, etc. This study thus provided a general evaluation of these types of molecules. |
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Authors:
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Isela García; Yagamare Fall; Generosa Gómez |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2010-08-09 |
Journal Detail:
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Title: Molecules (Basel, Switzerland) Volume: 15 ISSN: 1420-3049 ISO Abbreviation: Molecules Publication Date: 2010 Aug |
Date Detail:
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Created Date: 2010-08-17 Completed Date: 2010-12-03 Revised Date: 2010-12-15 |
Medline Journal Info:
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Nlm Unique ID: 100964009 Medline TA: Molecules Country: Switzerland |
Other Details:
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Languages: eng Pagination: 5408-22 Citation Subset: IM |
Affiliation:
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Department of Organic Chemistry, Faculty of Chemistry, University of Vigo, Spain. iselapintos@yahoo.es |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Alzheimer Disease
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drug therapy*,
enzymology Antiparasitic Agents / chemistry, pharmacology* Computational Biology / methods* Discriminant Analysis Drug Evaluation, Preclinical / methods* Glycogen Synthase Kinase 3 / antagonists & inhibitors*, metabolism Humans Protein Kinase Inhibitors / antagonists & inhibitors, chemistry, pharmacology, therapeutic use* Quantitative Structure-Activity Relationship* Reproducibility of Results Software |
| Chemical | |
Reg. No./Substance:
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0/Antiparasitic Agents; 0/Protein Kinase Inhibitors; EC 2.7.11.26/Glycogen Synthase Kinase 3 |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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