Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates

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.

Mugilid Fish Are Sentinels of Exposure to Endocrine Disrupting Compounds in Coastal and Estuarine Environments

Effects on fish reproduction can result from a variety of toxicity mechanisms first operating at the molecular level. Notably, the presence in the environment of some compounds termed endocrine disrupting chemicals (EDCs) can cause adverse effects on reproduction by interfering with the endocrine system. In some cases, exposure to EDCs leads to the animal feminization and male fish may develop oocytes in testis (intersex condition). Mugilid fish are well suited sentinel organisms to study the effects of reproductive EDCs in the monitoring of estuarine/marine environments. Up-regulation of aromatases and vitellogenins in males and juveniles and the presence of intersex individuals have been described in a wide array of mullet species worldwide. There is a need to develop new molecular markers to identify early feminization responses and intersex condition in fish populations, studying mechanisms that regulate gonad differentiation under exposure to xenoestrogens. Interestingly, an electrophoresis of gonad RNA, shows a strong expression of 5S rRNA in oocytes, indicating the potential of 5S rRNA and its regulating proteins to become useful molecular makers of oocyte presence in testis. Therefore, the use of these oocyte markers to sex and identify intersex mullets could constitute powerful molecular biomarkers to assess xenoestrogenicity in field conditions.

Exploring new labelling strategies for boronated compounds: towards fast development and efficient assessment of BNCT drug candidates

208 p.

Self-assembly of iron TCPP (meso-tetra(4-carboxyphenyl)porphyrin) into a chiral 2D coordination polymer

Artículo Polyhedron 2011

Fe−TPP Coordination Network with Metalloporphyrinic Neutral Radicals and Face-to-Face and Edge-to-Face π−π Stacking

Artículo científico Inorg. Chem. 2013, 52, 8074−8081

Dehydration for a solid coordination network based on CuII-(py)2C(OH)2 trimers

Abstract de congreso: Póster presentado en 12th International Conference on Materials Chemistry (MC12), 20 - 23 July 2015, York, United Kingdom

Metalloporphyrin-based MOFs: new strategies for catalyst immobilization

Comunicacion a congreso (Presentación): ICCC 40. International Conference on Coordination Chemistry. Valencia, September 09-13, 2012

Characterization of cobalt based TPP-bipy coordination polymer

Comunicación a congreso: Póster presentado en The 4th EuCheMS Chemistry Congress (4ECC), Prague, Czech Republic, August 26–30, 2012

Metalloporphyrin-based MOFs: First Cobalt Based TPPS-bipy Coordination Network

Poster presentado en el congreso: Third International Conference on Multifunctional, Hybrid and Nanomaterials (3-7 March 2013, Sorrento, Italy)

Crystal structure and characterization of a new μ-oxo bridged iron porphyrin

Comunicacion a congreso: Póster presentado en VIII Reunión Científica de Bioinorgánica – Bioburgos 2013 (Burgos, 7 al 10 de julio de 2013)

Biomimetic catalysts based on metalloporphyrin MOFs

Comunicación a congreso (póster): 12th European Biological Inorganic Chemistry Conference (EuroBIC 12) Zurich, August 24-28 2014.

Heterogeneous catalytic activity on Mn, Fe and Co-based metalloporphyrinic Solid Coordination Frameworks (SCFs)

Comunicación al congreso 1st European Conference on Metal Organic Frameworks and Porous Polymers, celebrado en Postdam del 11 al 14 de octubre de 2015

System architecture and deployment scenarios for SESAME: Small cEllS coordinAtion for Multi-tenancy and Edge services

The surge of the Internet traffic with exabytes of data flowing over operators mobile networks has created the need to rethink the paradigms behind the design of the mobile network architecture. The inadequacy of the 4G UMTS Long term Evolution (LTE) and even of its advanced version LTE-A is evident, considering that the traffic will be extremely heterogeneous in the near future and ranging from 4K resolution TV to machine-type communications. To keep up with these changes, academia, industries and EU institutions have now engaged in the quest for new 5G technology. In this paper we present the innovative system design, concepts and visions developed by the 5G PPP H2020 project SESAME (Small cEllS coordinAtion for Multi-tenancy and Edge services). The innovation of SESAME is manifold: i) combine the key 5G small cells with cloud technology, ii) promote and develop the concept of Small Cellsas- a-Service (SCaaS), iii) bring computing and storage power at the mobile network edge through the development of nonx86 ARM technology enabled micro-servers, and iv) address a large number of scenarios and use cases applying mobile edge computing. Topics: