RT Journal Article
T1 Prediction of multi-target networks of neuroprotective compounds with entropy indices and synthesis, assay, and theoretical study of new asymmetric 1,2-rasagiline carbamates
A1 Romero Durán, Francisco Javier
A1 Alonso Sousa, Nerea
A1 Caamaño Santos, María Olga
A1 García Mera, Xerardo
A1 Yáñez Jato, Matilde
A1 Prado Prado, Francisco Javier
A1 González Díaz, Humberto
K1 CHEMBL
K1 Neuroprotective agents
K1 Rasagiline derivatives
K1 Asymmetric synthesis
K1 Multi-target drugs
K1 Molecular information measures
K1 Shannon entropy
K1 Markov chains
K1 Moving averages
AB In a multi-target complex network, the links (Lij) represent the interactions between the drug (di) and the target (tj), characterized by different experimental measures (Ki, Km, IC50, etc.) obtained in pharmacological assays under diverse boundary conditions (cj). 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
PB MDPI
YR 2014
FD 2014
LK http://hdl.handle.net/10347/22287
UL http://hdl.handle.net/10347/22287
LA eng
NO Romero Durán, F.J., Alonso, N., Caamaño Santos, M.O., García Mera, X., Yañez Jato, M., Prado Prado, J. et al. (2014). Prediction of multi-target networks of neuroprotective compounds with entropy indices and synthesis, assay, and theoretical study of new asymmetric 1,2-rasagiline carbamates. Int.J.Mol.Sci., vol. 15, 17035-17064
NO The authors thank the Xunta de Galicia for financial support of this work underproject 07CSA008203PR
DS Minerva
RD 28 abr 2026