La capacidad computacional que ofrecen los ordenadores personales van aumentando pero no lo suficientemente rápido para poder satisfacer las necesidades de cada vez más investigadores en diversos campos. La imagen médica, el alineamiento de cadenas, el deep learning son unos ejemplos de los campos que necesitan una potencia abismal y no se pueden ejecutar en ordenadores personales y hace falta tener montada una infraestructura montada por varios nodos de cómputo que trabajen en conjunto para poder dar solución a las necesidades de los investigadores. Para ello se presenta la infraestructura de la que dispone el grupo de investigación y se muestran ejemplos de aplicaciones que se ven beneficiadas con el uso de una plataforma de altas prestaciones.

In order to deepen the problem of hazardous organic waste, we performed an exhaustive analysis of the waste generated in the teaching laboratories of the Organic Chemical II Department. Likewise, all the students involved in those practices have answered a questionnaire in order to know their prior knowledge in the subject and the awareness of the correct separate organic waste. The results have been analyzed with a Statistical Analysis Software making a cheminformatics model to be able to make the best decisions for the prevention, reduction and reuse of waste. This is a good way to promote the circular economy within the university, involving the different groups such as students or teachers.

The conclusions of this analysis can be applied to other laboratories in different areas of the Faculty of Science and Technology and / or to research laboratories. After that, they can also be implemented in other campuses and centers of the University of the Basque Country. The ultimate goal would be to reduce the amount of hazardous waste generated in the organic teaching laboratories of the Faculty of Science and their directly related economic cost.

Mandevilla Lindl. is among the 366 genera belonging to the family Apocynaceae and has about 190 species, of which 66 are reported in Brazil. Phytochemical studies of extracts of the tuberous roots of species of this genus showed different classes of compounds, such as steroids, terpenoids and pregnane glycosides of interesting pharmacological profile, such as in vivo anti-inflammatory activity. Based on this, a phytochemical study of the roots of Mandevilla dardonoi, found in the Northeast region of the country, was carried out . The botanical material was collected in Serra do Jatobá (Serra Branca-Paraíba, 07◦29'00 ''S, 36◦39'54 "), identified by Prof. Dr. José Iranildo Miranda de Melo, Department of Biological Sciences, State University of Paraíba and deposited in the Herbarium Manuel de Arruda Câmara (exsicata number 1663). The roots were dried in an air circulation oven at an average temperature of 40 ° C, ground in a mechanical mill and subjected to maceration with 95% EtOH, giving the ethanolic extract of M. dardonoi (EEBMd-303g). The extract was partitioned and 2.8 g of the AcOEt phase were chromatographed on a silica gel 60 column, giving 32 fractions. The fractions 22-30 (35mg) were pooled and subjected to semi-preparative High Performance Liquid Chromatography (mobile phase water acidified with 0.1% formic acid / methanol), from which 6 substances were isolated. Afterwards, the data were analyzed using the following methods: ¹H-NMR (Brucker, 400 MHz, CD3OD) and Mass Spectrometry by Electrospray (Bruker, microTOF II-Ion-Trap AmazonX), which allowed the identification of 6 chlorogenic acids: 3-O-caffeoylquinic acid, 4-O-caffeoylquinic acid, 5-O-caffeoylquinic acid, 3,4-dicaffeoylquinic acid, 4,5- dicaffeoylquinic acid and 5,6- dicaffeoylquinic acid.

Lignin is a very abundant biopolymer, which is found in the cell wall of plants along with cellulose and hemicellulose, its structure is very complex and difficult to degrade since it´s composed of phenolic polymers which makes it very resistant, this It´s the main problem in some industries, for example on the production of paper and fuels.

In the paper industry, as lignin is not degraded, some of the susceptible material is no longer used, which means that it is often not profitable or has significant economic losses. In the summer of research, a predictive statistical model was developed to degrade lignin more easily and thus be able to use it in some other process, seeking to make the compounds linked to lignin being more pure.

The research is qualitative and quantitative type, first we perform qualitative research to know the important aspects of lignin, the organisms where it is present, its structure and the properties to be able to determine the reason of why it is so difficult to treat degradation.

Continue with the quantitative research in different platforms such as Punmed National Center for Biotechnology Information (NCBI), PROTEIN DATA BANK (PDB), CHEMBL, to determine the lignolitic enzymes and the most common organisms.

A database was made with the main characteristics, taking into account the data bank from which the information was extracted, the code of the enzyme, etc.

It was necessary to determine the amount of proteins present in each organism, also to use the PseAAC platform to predict the lignin in a specific protein and determine the Shannon entropy.

With the obtained values, work is being done to develop the statistical model in which the most efficient enzyme will be found in order to disintegrate lignin in a way that does not affect cellulose or hemicellulose.

It was found that the most common enzyme is peroxidase that is present in a bacteria kind called Pseudonocardia autotrophica, with this discover the statistical model will be performed, which is expected to be effective and sustainable because if so, it will be very beneficial in industries, The biggest advantage will be in the economic aspect.

The prediction model will help us experiment with different properties of lignin and types of organisms.

In order to later find the most efficient organism for the degradation and to be able to put it into practice at the laboratory level and later at the industrial level, which will bring a great benefits.

O propósito do presente trabalho é sugerir um método de ensino do conteúdo de circuitos elétricos simples que envolva, além da teoria, uma atividade prática, que é a construção de um protoboard, onde o aluno seja o principal protagonista de sua busca pelo conhecimento. Os resistores utilizados neste protoboard são referidos neste trabalho como resistores orgânicos, e deve-se esclarecer que esta terminologia se refere a elementos orgânicos do gênero alimentício, como salsichas, pepinos, cenouras, entre outros. Com esta proposta busca-se dar sentido aos símbolos utilizados nos livros-texto e nos exercícios de fixação e às equações, ao mesmo tempo que permite que, durante a utilização do arranjo experimental, o aluno possa ser surpreendido por situações não previsíveis, possa fazer medidas, propor e testar hipóteses, e possa, de maneira sólida, substituir seus conhecimentos de senso comum por conhecimentos com base científica, capazes de lhe trazer compreensão sobre situações semelhantes. A proposta inclui também a utilização de um simulador de circuitos elétricos, que pode ser para dispositivos móveis ou para computadores. Buscou-se, através deste projeto, elaborar um aparato onde fosse fácil para o aluno perceber, tanto visualmente quanto quantitativamente, os efeitos da associação de resistores, que acontece quando o aluno toma medidas de tensão elétrica nos terminais dos resistores e confronta as medidas tomadas com a teoria previamente trabalhada em sala de aula. É também é possível trabalhar outros conceitos, como o Efeito Joule, efeitos do campo elétrico e a dependência linear da diferença de potencial com a distância onde são feitas as medidas, o efeito do curto-circuito sobre a corrente elétrica e a queda de potencial nos resistores e seu efeito direto no brilho das lâmpadas, o tempo de cozimento das salsichas de acordo com o tipo de lâmpada utilizada, entre outros efeitos.

This work focuses on port management and the hydrodynamic impact that waves, tides and wind have on moored cargo ships and port infrastructures. We present two examples where Artificial Intelligence (AI) was applied to port management tasks: monitoring the movement of a moored vessel and monitoring wave overtopping events.
Monitoring the movement of a moored vessel is a costly, and not always feasible, operation. We have recorded ship movements during two years utilizing a technique developed in a previous work of the group, and designed, trained and tested a deep neural network that classifies the movement of cargo ships given the sea state, weather conditions and ship dimensions. Using the model with forecast data for the weather conditions and sea state, we can predict when a ship is going to exceed the recommended movement, helping to decide when to stop the ship operations more precisely, thus minimizing the economic impact the hydrodynamic phenomena have due to cargo ship been unable to operate.
Wave overtopping is a dangerous phenomenon. When it occurs in a commercial port environment, the best case scenario will be the disruption of activities and even this best case scenario has a negative financial repercussion. We recorded three years of overtopping phenomena and created a database with overtopping events, sea state and weather conditions. This data is being use to create an overtopping predictor based on neural networks. Using the predictor with forecast data for the weather conditions and sea state, we will be able to predict when an overtopping event is going to take place.

Acne is an infectious and non-contagious inflammatory pathology that affects adolescents worldwide. Acne vulgaris, specifically, occurs by genetic predisposition and is dependent on sex hormones and causes severe and painful lesions on the skin, which can cause discomfort and embarrassment on the part of adolescents. Although there are a number of aesthetic procedures that aid in the treatment of acnes, the lack of knowledge among adolescents is still widespread, which makes relevant studies relevant to the subject. Thus, the objective of this study was to report three distinct cases of adolescents with acne vulgaris. Studies have shown that knowledge about the aesthetic procedures that help the treatment of acnes is low on the part of the interviewees, besides having reported that the acnes cause a lot of discomfort because of the pain, besides affecting their social life.

Schiff based metal complexes of thiosemicarbazide with transition metals such as Zn, Cd, Cu, Pb etc. have received much attention because of their significant electrochemical activity in Ion selective electrodes. Thiosemicarbazide based schiff base was synthesised by using acetyl-2-thiophene and thiophene-2-aldehyde in ethanol solvent. These ion selective electrodes can be employed to develop chemical sensors for sensing metal ions in solution. Performance of these sensors can be checked by measuring the effect of pH, response time, lifetime and selectivity study. These sensors found useful in potentiometric titrations and for the determination of ions in water samples.

The lectins are proteins or glycoproteins, present one or more domain for reversible bonds of high specificity for carbohydrates. These proteins have a wide distribution in nature and can be found in plants, animals and micro-organisms. The lectins have different biological activities, with importance in different areas, this potential is a result of the ability of their domains. Based on this assumption, the work aims to report the lectins that have healing activity and in this way are targets for synthesis of natural products. The healing process becomes therapeutic target in the treatment of patients with diseases in which the tissue repair is slow or flawed. The lectins are studied with pharmaceutical interest, in order to induce the reepithelization process and accelerate healing. From lectins isolated from red algae, it was seen the decrease of areas of subcutaneous lesions and the increase of healing in the skin of animals tested. During the administration of Hydrogel containing Cramoll, the treated groups showed complete reepithelization of skin wounds. While the Frutapina showed high affinity for structures that contains glucose and mannose, presented low cytotoxicity and stimulated cell migration. The Galectins are involved in endogenous regulatory processes of inflammation and tissue repair. Cell-cell contact is a cellular phenomenon that mediates healing and is correlated with Galectin-3 expression, is also associated with the activation of cells that deposit collagen and constitute the dermis. The Galectin-1 accelerated the healing process by activation of the Smad3/NOX4 pathway by the predominant receptor NRP-1 in myofibroblasts. It is known that patients with hypertrophic scars, have low levels of the protein profile of Galectin-7. The lectins have a potential as healing agents and assistants of cell repair, being, therefore an alternative therapeutic source for the synthesis of natural products with healing action.

Leishmaniasis is a group of Neglected Tropical Diseases (NTDs) which are present in around 88 countries on tropical and subtropical regions worldwide. The current treatments against these diseases present several problems such as low effectiveness, resistance, and high toxicity. More than 50% of new small molecules approved in U.S. are related with natural products, being these interesting alternatives very important in the search of new efficient and safety treatments for this group of diseases. Kauranes (diterpenes) have presented potential biological activities highlighting some molecules that have anticancer properties; however, this type of compounds has not yet been studied deeply against Leishmaniasis. In this study, hybrid homology models for an important target of Leishmania, Dihydrofolate reductase – thymidylate synthase (DHFR-TS) were constructed using YASARA software. This test enzyme was related to three species, L. panamensis, L. amazonensis and L. braziliensis, whose incidence is responsible by causing Leishmaniasis in Central and South America. In parallel, a database of 360 kaurane-type structures was constructed and all 3D structures were minimized using a MM2 force field. Thus, molecular docking studies, using the entire database were performed using autodock/vina. Best docking scores resulted between 10.85 and 10.96 kcal/mol, involving RMSD values below 1, even better than pteridine-related compound used as control. Structural features were then identified to be crucial by multivariable analysis and used to establish a Structural-Activity relationship for this kaurane-type set. The compound 3α-cinnamoyloxy-ent-kaur-16-en-19-oic acid exhibited the best docking result for Lp and LbDHFR-TS and it also was part of the best five-ranked compounds for LaDHFR-TS. Finally, using GROMACS package, molecular dynamics simulations were therefore performed to validate the docking findings through the physical movements and evolution of the enzyme-ligand complexes over the time.