dc.contributor.author | Romero Durán, Francisco J. | |
dc.contributor.author | Alonso, Nerea | |
dc.contributor.author | Caamaño, Olga | |
dc.contributor.author | García-Mera, Xerardo | |
dc.contributor.author | Yañez, Matilde | |
dc.contributor.author | Prado-Prado, Francisco J. | |
dc.contributor.author | González Díaz, Humberto | |
dc.date.accessioned | 2015-11-09T15:32:57Z | |
dc.date.available | 2015-11-09T15:32:57Z | |
dc.date.issued | 2014-09 | |
dc.identifier.citation | International Journal of Molecular Sciences 15(9) : 17035-17064 (2014) | es |
dc.identifier.issn | 1422-0067 | |
dc.identifier.uri | http://hdl.handle.net/10810/16072 | |
dc.description.abstract | In 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.sponsorship | The authors thank the Xunta de Galicia for financial support of this work under project 07CSA008203PR. | es |
dc.language.iso | eng | es |
dc.publisher | MDPI | es |
dc.rights | info:eu-repo/semantics/openAccess | es |
dc.subject | CHEMB | es |
dc.subject | neuroprotective agents | es |
dc.subject | rasagiline derivatives | es |
dc.subject | asymmetric synthesis | es |
dc.subject | multi-target drugs | es |
dc.subject | molecular information measures | es |
dc.subject | Shannon entropy | es |
dc.subject | Markov chains | es |
dc.subject | moving averages | es |
dc.subject | binary QSAR calculations | es |
dc.subject | in-silico discovery | es |
dc.subject | information-content | es |
dc.subject | organic-molecules | es |
dc.subject | neurodegenerative diseases | es |
dc.subject | biological-activity | es |
dc.subject | drug discovery | es |
dc.subject | inhibitory-activity | es |
dc.subject | alzheimers-disease | es |
dc.subject | complex networks | es |
dc.title | Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates | es |
dc.type | info:eu-repo/semantics/article | es |
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.publisherversion | http://www.mdpi.com/1422-0067/15/9/17035 | es |
dc.identifier.doi | 10.3390/ijms150917035 | |
dc.departamentoes | Química orgánica II | es_ES |
dc.departamentoeu | Kimika organikoa II | es_ES |
dc.subject.categoria | CATALYSIS | |
dc.subject.categoria | SPECTROSCOPY | |
dc.subject.categoria | MOLECULAR BIOLOGY | |
dc.subject.categoria | COMPUTER SCIENCE APPLICATIONS | |
dc.subject.categoria | CHEMISTRY, PHYSICAL | |
dc.subject.categoria | CHEMISTRY, ORGANIC | |
dc.subject.categoria | CHEMISTRY, INORGANIC AND NUCLEAR | |