ADME-tox prediction of drugs using Molecular Topology.
By means of surface acoustic waves we dynamically control: 1) the optoelectronic properties of semiconductor nanostructures such as nanowires or quantum dots, for single photon emitters and 2) integrated photonics structures, for the realisation of tunable devices.
Using Monte Carlo simulations and the ACE system, to which the group has access thanks to the Elekta-La Fe-UV collaboration, we will proceed to locate systems where the formalism currently used in high-rate brachytherapy treatment planning is no longer valid.
Microelectronic design of polarisation, conditioning and acquisition circuits for the sensors described. For polarisation we study advanced current sources, oscillators, multiplexed excitations... We work with advanced amplifiers with specific characteristics (lock-in, low noise...).
Analytical applications of capillary electrophoresis and related techniques, including other capillary electroseparation techniques such as capillary electrokinetic chromatography, capillary electrophoresis on ice and capillary electrochromatography (CIEGO).
Development of analytical applications of liquid chromatography (HPLC).
Analysis of the physical properties and chemical composition of cultural heritage objects and development of methodologies and products for their restoration and conservation. Adaptation and configuration of EDXRF and RAMAN spectrometers to the peculiar characteristics of cultural heritage objects.
Assessment of the body composition, the nutritional status and the effectiveness of substances that increase sports performance. Assessment and development of products aimed at ergogenic aid and high competition.
Asymmetric tandem reactions. The combination of several organocatalytic processes or, alternatively, an organocatalytic process with an intramolecular dipolar cycloaddition, with the aim of generating new enantiomerically enriched skeletons is one of the group's lines of action.
Development of automatic control algorithms for robotic systems and autonomous driving of vehicles in unstructured environments, using artificial intelligence techniques.
Large database analysis in which there are three characteristics that make them special: growth velocity, variety in the data classes and volume.
Design of integrated circuits for vision, especially application-specific selective gear-guided vision and cameras.
Characterisation of electronic brachytherapy systems using Monte Carlo techniques. The response of commercially available ionisation chambers will then be calculated in order to obtain the correspondence factors that will allow their use in clinical practice.
We study the mechanisms responsible for the toxicity of antiretroviral therapy in different organs and tissues, with special emphasis on three of the main adverse effects associated with this treatment: liver toxicity, metabolic alterations and neurotoxicity.
Nutritional assessment/intervention:
- Study of the functionality of bioactive compounds in patients with certain pathologies and/or treatments; retrospective and prospective population studies.
- Design and development of food products targeted to selected population groups.
Competition law: Entente, abuse of dominant position, unfair conduct affecting the public interest, unfair competition, mergers, state aid, abusive and unfair conduct towards consumers.
Development of new reactivity indices in organic chemistry within the field of conceptual density functional theory.
Growth of materials using the techniques of: Bridgman, travelling heater method (THM), physical vapor deposition (PVD), metalorganic chemical vapor deposition (MOCVD), spray pyrolysis (SP). Currently, different types of oxides (CdO, MgO, ZnO and alliatges) are being grown.
Within this framework, we are developing new biosensors based on polymeric conductors capable, for example, of recording electrical signals as well as measuring concentrations of relevant biological species directly in physiological media, in tissues or even in isolated cells.
Perovskite-based solar cells are an alternative to current silicon photovoltaic systems, as it is possible to reduce the cost of production. The group is working on the development of this type of device with the aim of achieving high yields and high efficiencies at a low cost, which would allow the scope of application of this technology to be extended.
Design, synthesis and application of photoactive nanosystems.
Development of solid-state magnetic sensors based on the giant magnetoresistance (GMR) effect. Design of optimal application-oriented structures. Complete definition of the manufacturing process. Comprehensive analysis including finite element modelling (FEM) and electrical and functional characterisation: sensitivity, thermal drifts, noise level, frequency response, etc. Proposal, development and evaluation of applications: electrical current measurement, gradiometers.
The excipients used to transport active substances (both in therapeutics and cosmetics) are not inert. They can promote or delay absorption and as such, they shape the bioavailability in speed and magnitude of the molecules of interest. It is very important to validate this role in order to optimise the form of administration. Two objectives delimit the line: on the one hand, to describe the effect of the most commonly used vehicles and, on the other hand, to prepare nuts that improve the capacity to increase or decrease absorption depending on the systemic or topical target, respectively. The research group collaborates with other institutions (University of Saarland-Germany and University of Rio Grande do Sul-Brazil, mainly) in the preparation and characterisation of the vehicles. It is responsible for the release studies and the mathematical modelling of the kinetics, which allows the optimisation of the material. He also carries out stability studies.
Preparation of macroscopic and microscopic nanoporous materials for the development of energy sources, catalyst or nano-container sources. This line of research aims to propose alternative applications of well-established materials in completely different fields, innovating in the application but benefiting from the existing know-how. We focus on post-synthesis surface modifications, filling, and compound (antibiotic) release.
The main responsible of this line is the Honorary Professor of the Universitat de València: Orlando Tapia Olivares. Development and application of the diabatic approach in the study of chemical processes.
The first step consists of migrating to C++ CUDA. Next, the numerical techniques needed to use it as an inverse scheduling algorithm will be improved. The final step would be to include it in a planning system and verify it in clinical practice.
Development of OLEDs using air-stable materials, making it possible to dispense with encapsulation, considerably reducing manufacturing costs.
The objective of this line of research is the design, development, validation and application of analytical methods for safety evaluation studies of cosmetic ingredients in relation to percutaneous absorption and excretion processes in the human body.
The objective of this line of research is the design, development, validation and application of analytical methods to carry out studies to evaluate the environmental impact of cosmetic products and in particular of ingredients considered to be emerging pollutants.
The objective of this line of research is the design, development, validation and application of analytical methods to control cosmetic products and their raw materials in order to guarantee their quality and fulfilment of current legislation.
LECSs do not require encapsulation, so they are a cost-effective alternative to OLEDs and HyLEDs in some applications. Our goal is to develop and study LECs with longer lifetimes, shorter turn-on times and a wide colour range.
Development and evaluation of drug microparticles and nanoparticles.
The objective of this line of research is the design, development, validation and application of analytical methods based on the use of microextraction techniques that allow the analysis of samples with complex matrices without interferences and with high sensitivity.
Development of monolithic stationary phases through capillary liquid chromatography, nano and electrochromatography.
Design and synthesis of new chiral ligands capable of forming complexes with metal ions useful as chiral catalysts (Lewis acids). Design and synthesis of new chiral organic catalysts by proton transfer, hydrogen bridge formation or phase transfer.
Use of chiral catalysts (metal complexes and organocatalysts) in new reactions of interest in organic synthesis in which C-C bonds and stereogenic centres are generated simultaneously. Synthesis of chiral building blocks.
Development of polyaromatic structures through green processes from diols through dehydrogenative condensation reactions, with the aim of obtaining fluorescent nitrogenated polyaromatic benzocondensated systems with basic nitrogens (pyridine or quinoline) for the modification of their electronic properties through alkylation reactions.
Development of new hydrogen autotransfer processes for the generation of molecular complexity with the aim of preparing nitrogenous aromàtic heterocyclic compounds. Applications as sensors and drugs.
Study of the legal regulation of agency, distribution and franchising contracts.
Understanding the absorption process is an indisputable way to effectively modulate the bioavailability of drugs and to achieve optimisation of the dosage form. The line comprises in vitro and in vivo studies of absorption of different substances, in free solution and in the presence of additives. The process is characterised kinetically to infer the mechanisms underlying the absorption of pharmacologically active molecules and to describe, at a later stage, the effect produced by the excipients of the dosage forms. The conclusions are tested by bioavailability studies. The ultimate aim is to describe strategies for vectoring the drug to the target tissue, in adequate quantity and speed for optimal effect, while reducing distribution to the rest of the body, leading to reduced side effects and improved safety.
Study of drug-drug interactions at the level of metabolic processes.
Development of new models and technologies related to the field of Smart Grids. Research into both the theoretical foundations of Electromagnetic Compatibility (EMC) and its practical application.
Design and development of high-performance hardware and associated computing for products and services within the Internet of Things (IoT) paradigm.
Within the ATLAS-CERN collaboration: design and development of data acquisition systems for nuclear and high energy physics applications. Use of digital technologies based on microprocessors, signal processors (DSP) and reconfigurable logic devices (FPGA).
Enantioselective synthesis of compounds with known or potential biological or pharmacological activity by chemical transformation of chiral products obtained by asymmetric catalysis.
Legal regulation of business collaboration in the field of business networks of subcontractors, UTEs, AEIEs, clusters, consortia, strategic alliances and joint ventures.
Study of the presence, transport, fate and bioavailability of emerging and priority pollutants in environmental compartments. Environmental risk assessment. Development of methods for environmental forensics and sewage epidemiology.
Use of molecular markers based on DNA polymorphisms for the detection of food fraud of plant origin (food stabilisers, vegetable oils, spices).
Advanced chemical analysis. Characterisation of food quality and safety within the framework of food legislation. Foodomics: profiling and fingerprinting techniques for food characterisation, authenticity and origin characterisation.
Microbiological control of food- Traceability systems and HACCP- Analyses of pollutants through liquid chromatography-mass spectrometry: Study of extraction techniques, Development of analytical methods, Interpretation of analytical data by means of chemometric techniques.
Study of abusive behaviour in the food supply chain and its legal regulation.
Synthesis of heterocyclic nitorgen compounds and subsequent study of their chemical reactivity. Study of the capacity of the compounds prepared to coordinate with different cationic and/or anionic species and study the possible applications of these interactions. Based on this knowledge, the possible pharmacological activity of the compounds prepared will be studied.
Aplicación de técnicas de alta resolución espacial (menor que 1 micra) a la caracterización estructural, óptica y eléctrica de nanoestructuras semiconductoras y láminas de grafeno policristalino. Desarrollo de técnicas de alta sensibilidad para el estudio y detección de nanoestructuras y moléculas.
Design of printed circuit boards for high-speed digital electronics.
Advanced analysis. Human diet studies. Integrated risk assessment.
In the early stages of drug development, it is very important to apply tools that minimise the use of animals due to ethical considerations and are also an alternative to reduce the cost of studies. With the understanding provided by the group's track record, LADME process modelling techniques are a very important strategy to identify the substances with the best biopharmaceutical properties among large series of compounds. They are based on molecular descriptors that can be derived mathematically. At the same time, they allow targeting modifications of bioactive molecules that simultaneously lead to interesting changes as drugs (reduced toxicity, increased solubility in biological fluids, increased stability).
Design of tools based on ICT in the teaching, welfare and healthcare fields.
Application of automatic learning techniques for problems with prediction, classification and recognition of patterns or trends.
The main objective is to learn the basic principles for carrying out tasks of various kinds (driving vehicles, handling objects, surface treatment, etc.), to predict human intentions in situations where there is shared control and to provide personalised assistance.
Design of low-noise analogue circuits.
We studied type 2 diabetes and mitochondrial dysfunction, having shown that it correlates with the development of silent ischaemic heart disease. We have also shown that high levels of myeloperoxidase correlate with the development of diabetic nephropathy in type 2 diabetes.
We study the mechanisms that regulate gastrointestinal mucosal recovery in chronic inflammatory pathologies (e.g. IBD), in particular how macrophages, cells of the innate immune system that accumulate in the mucosa of patients with this pathology, modulate these mechanisms.
The Molecular Electron Density Theory is a new model of reactivity based on the analysis of changes in electron density during an organic reaction. This model will make it possible to discard existing models based on the analysis of molecular orbitals.
Karyological and molecular study of the nuclear ribosomal 45S and 5S families, including their genomic location, molecular evolution, mechanisms of concerted evolution and phylogeographic and phylogenetic significance.
Extraction of structured information and knowledge from the analysis of free texts and a priori unstructured information.
Tandem reactions have been the subject of study in recent years in our working group. In this line, new tandem processes are being designed, both with the use of sulfoxides as chiral auxiliaries and the use of organocatalysis, which allow access to new chemical structures.
Design and adaptation of new food products from traditional foodstuffs, Food enrichment/fortification, Evaluation of the nutritional composition of food products and its improvement, Study of new materials, Study of stability.
The development of new methodologies for the preparation of fluorinated alkynes has allowed the generation of new families of these compounds and the study of their reactivity in the presence of gold salts, ruthenium, palladium and cobalt complexes. These alkynes have shown new reactivity patterns.
Manufacture of photonic crystal fibres and special fibre optic components (diffraction gratings, acousto-optic devices and narrow fibres), their modelling and applications to lasers, light sources based on non-linear effects, sensors and microwave photonics.
Development of semiconductor nanostructures and polyfunctional polymers as the basis for photonic/plasmonic structures and devices. Structural-electronic-electrical-optical characterisation of nanomaterials and devices. Applications in chemical sensors and biosensors, telecommunications...
In our working group we have developed organocatalytic methodologies to carry out the intramolecular aza-Michael reaction. The extension of this methodology to desymmetrisation processes and tandem reactions is one of the future objectives in this field.
Organocatalysis. In our working group we have developed organocatalytic methodologies to carry out the intramolecular aza-Michael reaction. The extension of this methodology to desymmetrisation processes and tandem reactions is one of the future objectives in this field.
Pharmacokinetic evaluation of drugs administered intravenously, orally and through the skin, especially those with bioavailability problems and/or plasma concentrations with high variability and which correlate poorly with the dose administered.
The incorporation of new synthetic tools to the group, such as the use of light-initiated catalytic radical processes, will open up new lines of work in combination with other methodologies such as asymmetric synthesis or the generation of new fluorinated chemical entities.
Characterisation of physical properties, with special emphasis on optical properties: absorption, photoluminescence, Raman spectroscopy.
Predicting adverse drug effects using Molecular Topology.
Galenic development, preferably modified-release oral and topical dosage forms. Evaluation of transdermal administration with iontophoresis. The studies help to guide the selection of the adjuvant substances used in the formulation of…
Development of reinforcement learning models and dynamic programming for cost reduction, the improvement of important parameters and the increase of efficiency.
Use of formalism of quantum mechanics to improve the performance of machine learning algorithms. Use of machine learning for the description and extraction of quantum phenomena knowledge.
Theoretical modelling (Molecular and electronic structure, optical properties, substituent effects, polymer limit, solvent models (PCM), intermolecular interactions, excitonic coupling, energy transfer, photochemical processes) of organic pi-conjugated materials using a wide range of QC methods.
Development of product recommendation engines based on the characteristics of the customer and management of personalised promotions.
Study of selective organic transformations, in conventional media and in supercritical CO2, aimed at chemical synthesis and knowledge of the mechanisms and the reaction medium, and the design of chemical processes for sustainable development.
Design of robots, vehicles, sensorisation. Design of closed-loop control architectures.
Study of the anti-inflammatory activity of products present in plants used in ethnopharmacology for their medicinal properties in experimental models of inflammation.
Search for new drugs for colon cancer using Molecular Topology.
Search for new drugs for orphan diseases (antiparasitic and antiprotozoal drugs) using Molecular Topology.
Application of topological methods and artificial neural networks to the selection of new structures with antifungal activity and subsequent in vitro analysis against different pathogenic strains.
Synthesis and investigation of the crystalline and electronic structure of semiconductors and materials of geophysical interest by spectroscopic techniques under extreme conditions of pressure and temperature, in the laboratory or in large synchrotron radiation facilities.
Development of equipment and algorithms custom-made for their aqcuisition and signal processing.
Theoretical studies for the improvement of signal integrity (reduction of coupling and electromagnetic emission in high-speed digital transmission systems. Study of power distribution schemes to improve the quality of digital signals.
Design of application-specific architectures using FPGA. Specific computer vision architectures.
El objetivo del grupo es fabricar nuevas moléculas con actividad farmacológica y con estructura basada en la de productos naturales bioactivos. Interesan principalmente las actividades citotóxicas, antiangiogénicas y de inhibición de la telomerasa, que confieren interés en la terapéutica anticáncer.
Characterisation using high-resolution X-ray diffraction (HRXRD), X-ray multiple diffraction (XRMD), scanning electron microscopy (SEM), high-resolution transmission microscopy (HRTEM). The materials analysed can be bulk, layered or nanostructures.
Obtaining physical properties by means of first-principles models. Optical, magnetic, electronic properties.
Theoretical studies of molecular mechanisms of organic reactions.
Functionality and bioavailability tests in cell cultures and in-vitro. Metabolomic analysis (LC-MS) and interpretation of results (Foodomics), Characterisation of bioactive compounds, Evaluation of stability in matrices, Bioavailability in vitro of bioactive compounds.
Application of quantum chemistry techniques to the study of metal surfaces and functionalised nanoparticles for use in technological applications.
Once the development of effective algorithms has been completed, the necessary computed tomography-ultrasound fusion-strain techniques will be implemented. They will then be implemented in a commercial planning system and clinically verified.
We study the mechanisms responsible for the vascular toxicity described for some antiretroviral drugs. We have analysed the effect of the most commonly used antiretroviral drugs on leukocyte-endothelium interaction as a first step in the development of vascular pathologies.
Study of the effects of electronic sigma delocalisation on the electronic and optical properties of organogosilanes using high-precision mechanokinetic techniques.
Development of protocols for the preparation of porous materials with specific characteristics, controlling parameters relating to their chemical nature (composition, functional groups and degree of functionalisation), the porous system (arrangement, pore size, pore type, etc.) and their aggregation.
Synthesis of different types of polymers (conductive, thermoplastic and thermosetting) from the corresponding monomers. Characterisation of the thermal, mechanical, rheological, spectroscopic and conductive properties of these polymers.
The use of terphenyls as peptidomimetics has made it possible, in collaboration with Doctor José Gallego, to develop a new family of these compounds as potential drugs in the fight against HIV.
Preparation and characterisation of materials and nanomaterials of diverse and controlled chemical nature (composition, size and shape), and with electrical, magnetic, optical, thermal, mechanical and chemical properties, among others, of applied interest.
The following beams will be studied: 6 MV, 12 MV, Esteya, HDR & LDR brachytherapy source; the chambers of PTW: Soft X-Ray Chamber Type 23342, 23344 and 34013, Farmer Chamber Type 30010, 30011, 30012 and 30013, Semiflex Chamber Type 31010, 31013 and 31021, Roos Chamber Type 34001 and Advanced Markus Chamber Type 34045.
Search for new compounds, of natural and synthetic origin, potentially effective against ulcerative colitis, applying Molecular Topology.
The goal is to develop multiscale semiempirical methods for semiconductor nanostructure design and modelling. It is our guideline to show that proper implementations of empirical methods are capable of delivering new levels of understanding and design for both materials and devices alike.
Study of materials for the manufacture of thermoelectric devices, based on semiconductor nanostructures (nanowires), polymers and hybrid materials. Measurement of thermoelectric properties, such as the Seebeck effect, electrical and thermal conductivity, and thermoelectric efficiency.
