المؤلفون: Otero, G. S., Lustemberg, P. G., Prado, F., Ganduglia-Pirovano, M. V.

المصدر: Journal of Physical Chemistry C; 1/9/2020, Vol. 124 Issue 1, p625-638, 14p

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المؤلفون: González-Díaz H; Department of Microbiology and Parasitology, University of Santiago de Compostela, Spain. gonzalezdiazh@yahoo.es, Prado-Prado F, García-Mera X, Alonso N, Abeijón P, Caamaño O, Yáñez M, Munteanu CR, Pazos A, Dea-Ayuela MA, Gómez-Muñoz MT, Garijo MM, Sansano J, Ubeira FM

المصدر: Journal of proteome research [J Proteome Res] 2011 Apr 01; Vol. 10 (4), pp. 1698-718. Date of Electronic Publication: 2011 Feb 24.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101128775 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1535-3907 (Electronic) Linking ISSN: 15353893 NLM ISO Abbreviation: J Proteome Res Subsets: MEDLINE

مواضيع طبية MeSH: Drug Design* , Internet* , Trichomonas*/chemistry , Trichomonas*/drug effects , Trichomonas*/enzymology, Drug Evaluation, Preclinical/*methods , Glucosephosphate Dehydrogenase/*metabolism , Monoamine Oxidase/*metabolism , Monoamine Oxidase Inhibitors/*chemistry , Protozoan Proteins/*metabolism, Animals ; Antiparasitic Agents/chemistry ; Antiparasitic Agents/pharmacology ; Columbidae/microbiology ; Drug Discovery ; Glucosephosphate Dehydrogenase/chemistry ; Indans/chemical synthesis ; Indans/chemistry ; Models, Molecular ; Models, Theoretical ; Molecular Sequence Data ; Molecular Structure ; Monoamine Oxidase/chemistry ; Monoamine Oxidase Inhibitors/chemical synthesis ; Peptides/chemistry ; Protein Conformation ; Protozoan Proteins/chemistry ; Quantitative Structure-Activity Relationship

مستخلص: Many drugs with very different affinity to a large number of receptors are described. Thus, in this work, we selected drug-target pairs (DTPs/nDTPs) of drugs with high affinity/nonaffinity for different targets. Quantitative structure-activity relationship (QSAR) models become a very useful tool in this context because they substantially reduce time and resource-consuming experiments. Unfortunately, most QSAR models predict activity against only one protein target and/or they have not been implemented on a public Web server yet, freely available online to the scientific community. To solve this problem, we developed a multitarget QSAR (mt-QSAR) classifier combining the MARCH-INSIDE software for the calculation of the structural parameters of drug and target with the linear discriminant analysis (LDA) method in order to seek the best model. The accuracy of the best LDA model was 94.4% (3,859/4,086 cases) for training and 94.9% (1,909/2,012 cases) for the external validation series. In addition, we implemented the model into the Web portal Bio-AIMS as an online server entitled MARCH-INSIDE Nested Drug-Bank Exploration & Screening Tool (MIND-BEST), located at http://miaja.tic.udc.es/Bio-AIMS/MIND-BEST.php . This online tool is based on PHP/HTML/Python and MARCH-INSIDE routines. Finally, we illustrated two practical uses of this server with two different experiments. In experiment 1, we report for the first time a MIND-BEST prediction, synthesis, characterization, and MAO-A and MAO-B pharmacological assay of eight rasagiline derivatives, promising for anti-Parkinson drug design. In experiment 2, we report sampling, parasite culture, sample preparation, 2-DE, MALDI-TOF and -TOF/TOF MS, MASCOT search, 3D structure modeling with LOMETS, and MIND-BEST prediction for different peptides as new protein of the found in the proteome of the bird parasite Trichomonas gallinae, which is promising for antiparasite drug targets discovery.