Molecules 2010, 15(8), 5408-5422; doi:10.3390/molecules15085408
Article

Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening

Department of Organic Chemistry, Faculty of Chemistry, University of Vigo, Spain
* Author to whom correspondence should be addressed.
Received: 8 June 2010; in revised form: 27 July 2010 / Accepted: 2 August 2010 / Published: 9 August 2010
(This article belongs to the Special Issue From Computational Chemistry to Complex Networks)
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Abstract: 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.
Keywords: glycogen synthase kinase-3 (GSK-3) inhibitors; Alzheimer’s disease; Plasmodium falciparum; Trypanosoma brucei; Leishmania; QSAR

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MDPI and ACS Style

García, I.; Fall, Y.; Gómez, G. Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening. Molecules 2010, 15, 5408-5422.

AMA Style

García I, Fall Y, Gómez G. Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening. Molecules. 2010; 15(8):5408-5422.

Chicago/Turabian Style

García, Isela; Fall, Yagamare; Gómez, Generosa. 2010. "Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening." Molecules 15, no. 8: 5408-5422.

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