Using topological indices to predict anti-Alzheimer and anti-parasitic GSK-3 inhibitors by multi-target QSAR in silico screening.
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.
García
Isela
I
Department of Organic Chemistry, Faculty of Chemistry, University of Vigo, Spain. iselapintos@yahoo.es
Fall
Yagamare
Y
Gómez
Generosa
G
D000544:Alzheimer Disease / Q000188:drug therapy* / Q000201:enzymology; D000977:Antiparasitic Agents / Q000737:chemistry / Q000494:pharmacology*; D019295:Computational Biology / Q000379:methods*; D016002:Discriminant Analysis; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D038362:Glycogen Synthase Kinase 3 / Q000037:antagonists & inhibitors* / Q000378:metabolism; D006801:Humans; D047428:Protein Kinase Inhibitors / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012984:Software
D000977:Antiparasitic Agents; D047428:Protein Kinase Inhibitors; D038362:Glycogen Synthase Kinase 3