Sonia Arrasate

University of the Basque Country | UPV/EHU · Organic Chemistry II

Magnetic nanoparticles (NPs) are gaining significant interest in the field of biomedical functional nanomaterials because of their distinctive chemical and physical characteristics, particularly in drug delivery and magnetic hyperthermia applications. In this paper, we experimentally synthesized and characterized new Fe3O4-based NPs, functionalizin...

Determining the values of various properties for new bio-inks for 3D printing is a very important task in the design of new materials. For this purpose, a large number of experimental works have been consulted, and a database with more than 1200 bioprinting tests has been created. These tests cover different combinations of conditions in terms of p...

Determining the values of various properties for new bioinks for 3D printing is a very important task in the design of new materials. For this purpose, a large number of experimental works have been consulted and a database with >1200 bioprinting tests has been created. These tests cover different combinations of conditions in terms of print pressu...

This work is devoted to the investigation of dielectric permittivity which is influenced by electronic, ionic, and dipolar polarization mechanisms, contributing to the material’s capacity to store electrical energy. In this study, an extended dataset of 86 polymers was analyzed, and two quantitative structure–property relationship (QSPR) models wer...

Kimioinformatika, kimika teorikoaren atal bat da, eta, zientzia kimiko farmazeutikoetako arazoetan teknika informatikoen erabileran datza. Lan honetan, IFPTIA (Informazioa Fusionatzea + Perturbazio Teoria + Ikasketa Automatikoa) metodologiak Kimika Mediko esparruan izan dezakeen aplikazioa aurkezten da. Zehazki, Alzheimer, Parkinson, Alboko Esklero...

The dielectric constant (ε) reflects the ability of a material to align and orient electrical dipoles within its structure in response to an externally applied electric field; the greater the polarizability of molecules, the greater the value of dielectric constant. In this study a data set of 86 polymers was investigated to develop a structure-pro...

Neurodegenerative diseases involve progressive neuronal death. Traditional treatments often struggle due to solubility, bioavailability, and crossing the Blood-Brain Barrier (BBB). Nanoparticles (NPs) in biomedical field are garnering growing attention as neurodegenerative disease drugs (NDDs) carrier to the central nervous system. Here, we introdu...

Background Warfarin is a common oral anticoagulant, and its effects vary widely among individuals. Numerous dose-prediction algorithms have been reported based on cross-sectional data generated via multiple linear regression or machine learning. This study aimed to construct an information fusion perturbation theory and machine learning prediction...

Neurodegenerative diseases are characterized by slowly progressing neuronal cell death. Conventional drug treatment strategies often fail because of poor solubility, low bioavailability, and the inability of the drugs to effectively cross the blood–brain barrier. Therefore, the development of new neurodegenerative disease drugs (NDDs) requires imme...

Neurodegenerative diseases involve progressive neuronal death. Traditional treatments often struggle due to solubility, bioavailability, and crossing the Blood-Brain Barrier (BBB). Nanoparticles (NPs) in biomedical field are garnering growing attention as neurodegenerative disease drugs (NDDs) carrier to the central nervous system. Here, a specific...

The Flaviviridae family consists of single-stranded positive-sense RNA viruses, which contains the genera Flavivirus, Hepacivirus, Pegivirus, and Pestivirus. Currently, there is an outbreak of viral diseases caused by this family affecting millions of people worldwide, leading to significant morbidity and mortality rates. Advances in computational...

Neurodegenerative diseases are characterized by slowly progressive neuronal death. Conventional treatment strategies often fail due to poor solubility, lower bioavailability, and the inability to effectively cross the Blood–Brain Barrier (BBB). Therefore, the development of new Neurodegenerative Disease Drugs (NDDs) requires immediate attention. Na...

Familial hypercholesterolemia (FH) is an inherited metabolic disease affecting cholesterol metabolism, with 90% of cases caused by mutations in the LDL receptor gene (LDLR), primarily missense mutations. This study aims to integrate six commonly used predictive software to create a new model for predicting LDLR mutation pathogenicity and mapping ho...

The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts are versatile catalysts for this type of reactions. The selection and design of new CPA catalysts for different enantioselective reactions has...

Complex chemical mixtures (involving multiple chemical compounds) such as polymers mixtures, ionic liquids, azeotropes, metabolites, and drop-in biofuels, are present in almost all areas of chemical research and industry. Specifically, designing sustainable fuel blends and/or drop-in biofuels by adding eco-friendly pre-mixtures of chemical compound...

The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts are versatile catalysts for this type of reactions. The selection and design of new CPA catalysts for different enantioselective reactions has...

In this work, the SOFT.PTML tool has been used to pre-process a ChEMBL dataset of pre-clinical assays of antileishmanial compound candidates. A comparative study of different ML algorithms, such as logistic regression (LOGR), support vector machine (SVM), and random forests (RF), has shown that the IFPTML-LOGR model presents excellent values of spe...

Computational models may help to reduce research cost by predicting properties of alternative blends. Nowadays, most efforts focus on prediction of a few properties for sets of gasoline samples. However, there are no reports of models able for classification of gasoline samples with multiple output properties measured in real life refinery plants....

Untreated familial hypercholesterolemia (FH) leads to atherosclerosis and early cardiovascular disease. Mutations in the low-density lipoprotein receptor (LDLr) gene constitute the major cause of FH, and the high number of mutations already described in the LDLr makes necessary cascade screening or in vitro functional characterization to provide a...

The theoretical prediction of drug-decorated nanoparticles (DDNPs) has become a very important task in medical applications. For the current paper, Perturbation Theory Machine Learning (PTML) models were built to predict the probability of different pairs of drugs and nanoparticles creating DDNP complexes with anti-glioblastoma activity. PTML model...

The development of new molecules for the treatment of Leishmaniasis, a neglected parasitic disease, is urgent as current anti-leishmanial therapeutics are hampered by drug toxicity and resistance. The pyrrolo[1,2-b]isoquinoline core was selected as starting point, and palladium-catalyzed Heck-initiated cascade reactions were developed for the synth...

The developing of antibacterial resistance is becoming in crisis. In this sense, natural products play a fundamental role in the discovery of antibacterial agents with diverse mechanisms of action. Phytochemical investigation of Cissus incisa leaves led to isolation and characterization of the ceramides mixture (1): (8E)-2-(tritriacont-9-enoyl amin...

Dear colleagues worldwide, we are glad to invite you to MOL2NET-07, International Conference on Multidisciplinary Sciences, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2021. MOL2NET is an international conference formed by an association of several inter-university tansatlantic workshops or sessions. These workshops are chaired by one North...

This work describes the synthesis and pharmacological evaluation of 2-furoyl-based Melanostatin (MIF-1) peptidomimetics as dopamine D2 modulating agents. Eight novel peptidomimetics were tested for their ability to enhance the maximal effect of tritiated N-propylapomorphine ([3H]-NPA) at D2 receptors (D2R). In this series, 2-furoyl-l-leucylglycinam...

Sarcomas are a group of malignant neoplasms of connective tissue with a different etiology than carcinomas. The efforts to discover new drugs with antisarcoma activity have generated large datasets of multiple preclinical assays with different experimental conditions. For instance, the ChEMBL database contains outcomes of 37,919 different antisarco...

By combining Machine Learning (ML) methods with Perturbation Theory (PT), it is possible to develop predictive models for a variety of response targets. Such combination often known as Perturbation Theory Machine Learning (PTML) modeling comprises a set of techniques that can handle various physical, and chemical properties of different organisms,...

Drug-decorated nanoparticles (DDNPs) have important medical applications. The current work combined Perturbation Theory with Machine Learning and Information Fusion (PTMLIF). Thus, PTMLIF models were proposed to predict the probability of nanoparticle–compound/drug complexes having antimalarial activity (against Plasmodium). The aim is to save expe...

Welcome From Chairs Dear colleagues worldwide, we are glad to invite you to MOL2NET-05, International Conference on Multidisciplinary Sciences, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2019. MOL2NET is a year-round conference series with multiple associated workshops worldwide running and open to submissions almost all the year, please r...

Nanoparticles (NPs), decorated with coating agents (polymers, gels, proteins, etc.), form Nanoparticle Drug Delivery Systems (DDNS) of high interest in Nanotechnology and Biomaterials science. There is an increasing publication of...

Nanosystems are gaining momentum in pharmaceutical sciences because of the wide variety of possibilities for designing these systems to have specific functions. Specifically, studies of new cancer cotherapy drug-vitamin release nanosystems (DVRNs) including anticancer compounds and vitamins or vitamin derivatives have revealed encouraging results....

Aims: Computational modelling may help us to detect the more important factors governing this process in order to optimize it. Background: The generation of hazardous organic waste in teaching and research laboratories poses a big problem that universities have to manage. Methods: In this work, we report on the experimental measurement of wast...

Determining the biological activity of vitamin derivatives is needed given that organic synthesis of analogs of vitamins is an active field of interest for medicinal chemistry, pharmaceuticals, and food additives. Accordingly, scientists from different disciplines perform preclinical assays (n ij ) with a considerable combination of assay condition...

Background Cheminformatics models are able to predict different outputs (activity, property, chemical reactivity) in single molecules or complex molecular systems (catalyzed organic synthesis, metabolic reactions, nanoparticles, etc.). Objective Cheminformatics prediction of complex catalytic enantioselective reactions is a major goal in organic s...

G protein-coupled receptors (GPCRs), also known as 7-transmembrane receptors, are the single largest class of drug targets. Consequently, a large amount of preclinical assays having GPCRs as molecular targets has been released to public sources like the Chemical European Molecular Biology Laboratory (ChEMBL) database. This data is also very complex...

Nano-systems for cancer co-therapy including vitamins or vitamins derivatives have showed adequate results to continue with further researches to better understand them. However, the number of different combinations of drugs,...

USA-Europe Data Analysis Training School (USEDAT) is a Multi-center Trans-Atlantic initiative offering hands-on training focused in both Introduction to Experimental Data Recording (NMR, MS, IR, 2DGE, EEG, etc.) and/or posterior Computational Data Analysis (Machine Learning, Complex Networks, etc.). We made emphasis on applications in for Cheminfor...

Predicting the activity of new chemical compounds over pathogenic microorganisms with different Metabolic Reaction Networks (MRNs) is an important goal due to the different susceptibility to antibiotics. ChEMBL database contains >160 000 outcomes of preclinical assays of antimicrobial activity for 55931 compounds with >365 parameters of activity (M...

Conference: Proceedings of the conference MOL2NET International Conference on Multidisciplinary Sciences (4th edition), 2018 is part of a year-round worldwide conference series hosted by MDPI Sciforum, Basel, Switzerland. This conference series has had organized more than 20 associated workshop series in universities worldwide: USA, France, Portuga...

Among the objectives to achieve in the Campus Bizia Lab research project for a sustainable transformation in education, we mark milestones such as promoting the circular economy, the energy transition and a sustainable culture and community. To get this aim, in the second semester of the 2017/2018 academic year, we have analysed the use of hazardou...

Determining the target proteins of new anti-cancer compounds is a very important task in Medicinal Chemistry. In this sense, chemists carry out preclinical assays with a high number of combinations of experimental conditions (cj). In fact, ChEMBL database contains outcomes of 65534 different anticancer activity preclinical assays for 35565 differen...

Machine Learning (ML) models are very useful to predict physicochemical properties of small organic molecules, proteins, proteomes, and complex systems. These methods may be useful to reduce the cost of research in terms of materials resources, time, and laboratory animal sacrifice. Recently different authors have reported Perturbation Theory (PT)...

Machine Learning (ML) algorithms are gaining importance in the processing of chemical information and modelling of chemical reactivity problems. In this work, we have developed a PTML model combining Perturbation-Theory (PT) and ML algorithms for predicting the yield of a given reaction. For this purpose, we have selected Parham cyclization, which...

We are glad to invite all colleagues worldwide to participate on a new edition of this International Conference Series. The official title of this conference series is MOL2NET International Conference Series on Multidisciplinary Sciences. MOL2NET (the conference running title) is the acronym of the lemma of the conference: From Molecules to Network...

Proceedings of the conference MOL2NET International Conference on Multidisciplinary Sciences (3rd edition), 2017. Year-Round conference series hosted by MDPI Sciforum, Basel, Switzerland. These conferences have more than 10 associated workshop series in universities of USA, Spain, China, Chile, Brazil, etc. These workshop series run in person and/o...

Proceedings of MOL2NET International Conference on Multidisciplinary Sciences (2nd edition), 2016. Year-Round conferences series hosted by MDPI Sciforum, Basel, Switzerland with > 10 associated in person workshops in USA, Spain, China, Chile, Brazil, etc. Some of the workshops are SRI-08 St Thomas University (STU)- Miami Dade College (MDC), Miami,...

CONFERENCE SERIES CALL FOR PAPERS ‪We are glad to invite all colleagues worldwide to participate on the MOL2NET International Conference Series on Multidisciplinary Sciences. MOL2NET (the conference running title) is the acronym of the lemma of the conference: From Molecules to Networks. This running title is inspired by the possibility of multidis...

There is an increasing necessity for multidisciplinary collaborations in molecular science between experimentalists and theoretical scientists, as well as among theoretical scientists from different fields. One of the more important forces driving this necessity is the accumulation of large amounts of data as a result of important advances in Chemi...

Enamides with a free NH group have been evaluated as nucleophiles in chiral Brønsted acid-catalyzed enantioselective α-amidoalkylation reactions of bicyclic hydroxylactams for the generation of quaternary stereocenters. A quantitative structure–reactivity relationship (QSRR) method has been developed to find a useful tool to rationalize the enantio...

Supplementary

Parham reaction is a very important route for the synthesis of heterocycle compounds using organolithium reagents in the presence of Halogens and internal electrophiles. In this paper we collected a dataset of >100 reactions for many substrates and internal electrophiles with a wide range of yield of reaction (0 – 99%). The reactions have been carr...

PT-QSRR models are Quantitative Structure-Reactivity Relationship (QSRR) models based on Perturbation Theory (PT) that may be useful for multi-objective optimization in organic synthesis. In this communication, we summarize some of the more important results and conclusions obtained in our previous research / review paper about PT-QSRR models publi...

The study of quantitative structure-property relationships (QSPR) is important to study complex networks of chemical reactions in drug synthesis or metabolism or drug-target interactions networks. A difficult but also possible goal is the prediction of drug absorption, distribution, metabolism, and excretion (ADME) process with a single QSPR model....

We develop a new QSPR-Perturbation theory model for Synthetic Pathways involving Assymetric Catalysis of Intra-molecular Carbolithiations. In doing so, we used calculated spectral moments of markov electron delocalization matrix for all molecules involved in the reactions. These descriptors and physical variables (temperature etc.) were used to cal...

In general perturbation methods starts with a known exact solution of a problem and add "small" variation terms in order to approach to a solution for a related problem without known exact solution. Perturbation theory has been widely used in almost all areas of science. Bhor's quantum model, Heisenberg's matrix mechanincs, Feyman diagrams, and Poi...

Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1)...

The intramolecular carbolithiation of alkenes and alkynes has become an interesting approach for the synthesis of functionalized carbocyclic and heterocyclic systems due to the high regio- and stereoselectivity when a carbon-carbon bond is formed and to the possibility of trapping the resulting cyclized organolithium with various electrophiles to i...

In this chapter, we propose the study of multiple systems using node centrality or connectedness information measures derived from a Graph or Complex Network. The information is quantified in terms of the Entropy centrality k C θ(j) of the jth parts or states (nodes) of a Markov Chain associated with the system, represented by a network graph. The...

In the present work, the separation of complex nonylphenol technical mixtures has been optimized using comprehensive two-dimensional gas chromatography coupled with a flame ionization detector and quadrupole mass spectrometer (GC×GC-qMS), using valve-based modulator. The optimization of GC×GC-qMS has been carried out using experimental designs and...

The determination of target analytes such as nonyl- and octylphenols and 17beta-estradiol in fish homogenate require of solid-liquid extraction step. In this work microwave-assisted extraction (MAE) and focused-ultrasound liquid extraction (FUSLE) were studied as two different alternatives for extraction of the target compounds in zebrafish (Danio...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

Polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), methylmercury (MeHg) and butyltins (mono-, di- and tri-butyltin, MBT, DBT and TBT) were monitored in oysters (Crassostrea sp.) and sediments collected in different sampling points of the UNESCO reserve of the biosphere of Urdaibai (Bay of Biscay) from March 2006 to June 2007...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

A procedure for producing 1,4-dianion equivalents consists of reductive lithiation, induced by 4,4-di-tert-butylbiphenylide, of functionalized phenyl sulfides. Nucleophilic addition of 4-lithio-2-(trimelhylsilylmethyl)but-1- ene 1 and 2-(3-lithiopropyl)-2-trimethylsilyl-1,3-dithiane 2 thus prepared to N-phenethyl-cis-norbor-5-en-2,3-dicarboximide 9...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

The synthesis of DITOX, both in racemic and enantioenriched forms, was accomplished via sulfur oxidation of 1,3-dithiane or 2-acyl-1,3-dithiane derivatives, using chiral oxaziridines for the asymmetric process. The conjugate addition reaction of the α-sulfinyl carbanion derived from DITOX, prepared by deprotonation using the mixture of bases NaHMDS...

Conjugate addition reactions of various types of nucleophiles to the γ-lactam unit of dihydroindolizinone systems have been studied. The addition of cuprates, amines or stabilized carbanions requires the activation of the unsaturated bicyclic lactam with a EWG at C-2, while sulfur-stabilized carbanions are reactive enough to add to the unsubstitute...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

Along 10 campaigns, from June 2002 to September 2004, the concentrations of 16 polycyclic aromatic hydrocarbons (PAHs) were measured in sediments and oysters (Crassostrea sp.) taken from four sites in the Unesco protected natural reserve of Urdaibai (Basque Country, Bay of Biscay). Total PAH concentration ranged from 0.7 to 140 microg kg(-1) (dw) i...