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dc.contributor.authorRomero Durán, Francisco J.
dc.contributor.authorAlonso, Nerea
dc.contributor.authorCaamaño, Olga
dc.contributor.authorGarcía-Mera, Xerardo
dc.contributor.authorYañez, Matilde
dc.contributor.authorPrado-Prado, Francisco J.
dc.contributor.authorGonzález Díaz, Humberto
dc.date.accessioned2015-11-09T15:32:57Z
dc.date.available2015-11-09T15:32:57Z
dc.date.issued2014-09
dc.identifier.citationInternational Journal of Molecular Sciences 15(9) : 17035-17064 (2014)es
dc.identifier.issn1422-0067
dc.identifier.urihttp://hdl.handle.net/10810/16072
dc.description.abstractIn a multi-target complex network, the links (L-ij) represent the interactions between the drug (d(i)) and the target (t(j)), characterized by different experimental measures (K-i, K-m, IC50, etc.) obtained in pharmacological assays under diverse boundary conditions (c(j)). In this work, we handle Shannon entropy measures for developing a model encompassing a multi-target network of neuroprotective/neurotoxic compounds reported in the CHEMBL database. The model predicts correctly >8300 experimental outcomes with Accuracy, Specificity, and Sensitivity above 80%-90% on training and external validation series. Indeed, the model can calculate different outcomes for >30 experimental measures in >400 different experimental protocolsin relation with >150 molecular and cellular targets on 11 different organisms (including human). Hereafter, we reported by the first time the synthesis, characterization, and experimental assays of a new series of chiral 1,2-rasagiline carbamate derivatives not reported in previous works. The experimental tests included: (1) assay in absence of neurotoxic agents; (2) in the presence of glutamate; and (3) in the presence of H2O2. Lastly, we used the new Assessing Links with Moving Averages (ALMA)-entropy model to predict possible outcomes for the new compounds in a high number of pharmacological tests not carried out experimentally.es
dc.description.sponsorshipThe authors thank the Xunta de Galicia for financial support of this work under project 07CSA008203PR.es
dc.language.isoenges
dc.publisherMDPIes
dc.rightsinfo:eu-repo/semantics/openAccesses
dc.subjectCHEMBes
dc.subjectneuroprotective agentses
dc.subjectrasagiline derivativeses
dc.subjectasymmetric synthesises
dc.subjectmulti-target drugses
dc.subjectmolecular information measureses
dc.subjectShannon entropyes
dc.subjectMarkov chainses
dc.subjectmoving averageses
dc.subjectbinary QSAR calculationses
dc.subjectin-silico discoveryes
dc.subjectinformation-contentes
dc.subjectorganic-moleculeses
dc.subjectneurodegenerative diseaseses
dc.subjectbiological-activityes
dc.subjectdrug discoveryes
dc.subjectinhibitory-activityes
dc.subjectalzheimers-diseasees
dc.subjectcomplex networkses
dc.titlePrediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamateses
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2014 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).es
dc.relation.publisherversionhttp://www.mdpi.com/1422-0067/15/9/17035es
dc.identifier.doi10.3390/ijms150917035
dc.departamentoesQuímica orgánica IIes_ES
dc.departamentoeuKimika organikoa IIes_ES
dc.subject.categoriaCATALYSIS
dc.subject.categoriaSPECTROSCOPY
dc.subject.categoriaMOLECULAR BIOLOGY
dc.subject.categoriaCOMPUTER SCIENCE APPLICATIONS
dc.subject.categoriaCHEMISTRY, PHYSICAL
dc.subject.categoriaCHEMISTRY, ORGANIC
dc.subject.categoriaCHEMISTRY, INORGANIC AND NUCLEAR


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