Virtual Screening of a Chemically Diverse "Superscaffold" Library Enables Ligand Discovery for a Key GPCR Target.

The advent of ultra-large libraries of drug-like compounds has significantly broadened the possibilities in structure-based virtual screening, accelerating the discovery and optimization of high-quality lead chemotypes for diverse clinical targets. Compared to traditional high-throughput screening, which is constrained to libraries of approximately one million compounds, the ultra-large virtual screening approach offers substantial advantages in both cost and time efficiency. By expanding the chemical space with compounds synthesized from easily accessible and reproducible reactions and utilizing a large, diverse set of building blocks, we can enhance both the diversity and quality of the discovered lead chemotypes. In this study, we explore new chemical spaces using reactions of sulfur(VI) fluorides to create a combinatorial library consisting of several hundred million compounds. We screened this virtual library for cannabinoid type II receptor (CB2) antagonists using the high-resolution structure in conjunction with a rationally designed antagonist, AM10257. The top-predicted compounds were then synthesized and tested in vitro for CB2 binding and functional antagonism, achieving an experimentally validated hit rate of 55%. Our findings demonstrate the effectiveness of reliable reactions, such as sulfur fluoride exchange, in diversifying ultra-large chemical spaces and facilitate the discovery of new lead compounds for important biological targets.

Modification of Commercial Polymer Coatings for Superhydrophobic Applications.

Superhydrophobic surfaces have been studied extensively over the past 25 years. However, many industries interested in the application of hydrophobic properties are yet to find a suitable solution to their needs. This paper looks at the rapid functionalization of nanoparticles and the fabrication of superhydrophobic surfaces with contact angles > 170°. This was achieved by simply mixing commercial products and applying the new formulation with scalable techniques. First, inexpensive and nontoxic superhydrophobic nanoparticles were made by functionalizing nanoparticles with fatty acids in under an hour. A similar methodology was then used to functionalize a commercial polymer coating to express superhydrophobic properties on it by lowering the coating's surface energy. The coating was then applied to a surface by the spray technique to allow for the formation of hierarchical surface structures. By combining the low surface energy with the necessary roughness, the surface was able to express superhydrophobic properties. Both the particles and the surfaces then underwent characterization and functional testing, which, among other things, allowed for clear differentiation between the functionalization properties of the zinc oxide (ZnO) and the silica (SiO2) nanoparticles. This paper shows that suitable superhydrophobic solutions may be found by simple additions to already optimized commercial products.

Babesia bovis RON2 binds to bovine erythrocytes through a highly conserved epitope.

B. bovis invasion of bovine erythrocytes requires tight junction formation involving AMA-1/RON2 complex interaction. RON2 has been considered a vaccine candidate since antibodies targeting the protein can inhibit parasite invasion of target cells; however, the mechanism controlling B. bovis RON2 interaction with red blood cells is not yet fully understood. This study was thus aimed at identifying B. bovis RON2 protein regions associated with interaction with bovine erythrocytes. Natural selection analysis of the ron2 gene identified predominantly negative selection signals in the C-terminal region. Interestingly, protein-cell and competition assays highlighted the RON2-C region's role in peptide 42918-mediated erythrocyte binding, probably to a sialoglycoprotein receptor. This peptide (1218SFIMVKPPALHCVLKPVETL1237) lies within an intrinsically disordered region of the RON2 secondary structure flanked by two helical residues. The study provides, for the first time, valuable insights into RON2's role in interaction with its target cells. Future studies are required for studying the peptide's potential as an anti-B. bovis vaccine component.

Self-assembling peptides: Perspectives regarding biotechnological applications and vaccine development.

Self-assembly involves a set of molecules spontaneously interacting in a highly coordinated and dynamic manner to form a specific supramolecular structure having new and clearly defined properties. Many examples of this occur in nature and many more came from research laboratories, with their number increasing every day via ongoing research concerning complex biomolecules and the possibility of harnessing it when developing new applications. As a phenomenon, self-assembly has been described on very different types of molecules (biomolecules including), so this review focuses on what is known about peptide self-assembly, its origins, the forces behind it, how the properties of the resulting material can be tuned in relation to experimental considerations, some biotechnological applications (in which the main protagonists are peptide sequences capable of self-assembly) and what is yet to be tuned regarding their research and development.

Invasion-inhibitory peptides chosen by natural selection analysis as an antimalarial strategy.

Plasmodium vivax's biological complexity has restricted in vitro culture development for characterising antigens involved in erythrocyte invasion and their immunological relevance. The murine model is proposed as a suitable alternative in the search for therapeutic candidates since Plasmodium yoelii uses homologous proteins for its invasion. The AMA-1 protein is essential for parasite invasion of erythrocytes as it is considered an important target for infection control. This study has focused on functional PyAMA-1 peptides involved in host-pathogen interaction; the protein is located in regions under negative selection as determined by bioinformatics analysis. It was found that pyama1 has two highly conserved regions amongst species (>70%) under negative selection. Fourteen synthetic peptides spanning both conserved regions were evaluated; 5 PyAMA-1 peptides having high specific binding (HABP) to murine erythrocytes were identified. The parasite's invasion inhibition capability was analysed through in vitro assays, suggesting that peptides 42681 (43-ENTERSIKLINPWDKYMEKY-62), 42903 (206-RYSSNDANNENQPFSFTPEK-225) and 42904 (221-FTPEKIENYKDLSYLTKNLR-240) had greater than 50% inhibition profile and restricted P. yoelii intra-erythrocyte development. This work proposes that the screening of conserved HABPs under negative selective pressure might be good candidates for developing a synthetic anti-malarial vaccine since they share functionally-relevant characteristics, such as interspecies conservation, specific RBC binding profile, invasion and parasite development inhibition capability, and the predicted B-epitopes within were recognised by sera obtained from experimentally-infected mice.

Production of Magnetic Arsenic-Phosphorus Alloy Nanoribbons with Small Band Gaps and High Hole Conductivities.

Quasi-1D nanoribbons provide a unique route to diversifying the properties of their parent 2D nanomaterial, introducing lateral quantum confinement and an abundance of edge sites. Here, a new family of nanomaterials is opened with the creation of arsenic-phosphorus alloy nanoribbons (AsPNRs). By ionically etching the layered crystal black arsenic-phosphorus using lithium electride followed by dissolution in amidic solvents, solutions of AsPNRs are formed. The ribbons are typically few-layered, several micrometers long with widths tens of nanometers across, and both highly flexible and crystalline. The AsPNRs are highly electrically conducting above 130 K due to their small band gap (ca. 0.035 eV), paramagnetic in nature, and have high hole mobilities, as measured with the first generation of AsP devices, directly highlighting their properties and utility in electronic devices such as near-infrared detectors, quantum computing, and charge carrier layers in solar cells.

Adjuvants approved for human use: What do we know and what do we need to know for designing good adjuvants?

Adjuvants represent one of the most significant biotechnological solutions regarding vaccine development, thereby broadening the amount of candidates which can now be used and tested in vaccine formulations targeting various pathogens, as antigens which were previously discarded due to their low or null immunogenicity can now be included. Adjuvant development research has grown side-by-side with an increasing body of knowledge regarding immune systems and their recognition of foreign microorganisms. Alum-derived adjuvants were used in human vaccines for many years, even though complete understanding of their vaccination-related mechanism of action was lacking. The amount of adjuvants approved for human use has increased recently in line with attempts to interact with and stimulate the immune system. This review is aimed at summarising what is known about adjuvants, focusing on those approved for use in humans, their mechanism of action and why they are so necessary for vaccine candidate formulations; it also discusses what the future may hold in this growing research field.

Developing Anti-Babesia bovis Blood Stage Vaccines: A New Perspective Regarding Synthetic Vaccines.

Bovine babesiosis is caused by the Apicomplexa parasites from the genus Babesia. It is one of the most important tick-borne veterinary diseases worldwide; Babesia bovis being the species associated with the most severe clinical signs of the disease and causing the greatest economic losses. Many limitations related to chemoprophylaxis and the acaricides control of transmitting vectors have led to the adoption of live attenuated vaccine immunisation against B. bovis as an alternative control strategy. However, whilst this strategy has been effective, several drawbacks related to its production have prompted research into alternative methodologies for producing vaccines. Classical approaches for developing anti-B. bovis vaccines are thus discussed in this review and are compared to a recent functional approach to highlight the latter's advantages when designing an effective synthetic vaccine targeting this parasite.

Programa educativo para el control de factores de riesgo modificables asociados al embarazo en adolescentes / Educational program for the control of modifiable risk factors associated with pregnancy in adolescents

Fundamento: el embarazo en adolescentes es una preocupación a nivel mundial, sobre todo para las naciones en desarrollo. Objetivo: determinar la efectividad de un programa educativo para el control de factores de riesgo modificables asociados al embarazo en la adolescencia, en el Consultorio Médico 5 de Esperanza entre febrero 2020-febrero de 2022. Métodos: se realizó un estudio de intervención de tipo cuasi experimental sin grupo de control. Se utilizaron métodos teóricos: histórico-lógico, analítico-sintético, inductivo-deductivo y abstracto-concreto. Del nivel empírico; revisión documental y encuesta. Resultados: se constató un predominio significativo de pacientes en etapa tardía de la adolescencia, 54,2 % con nivel preuniversitario, 79,2 % con primeras relaciones sexuales, de 15 años (45,8 %) y el vínculo de parejas de concubinato (29,2 %), sin abortos (58 %), como causa de los abortos forzados las dificultades económicas (17 %), no presencia de antecedentes familiares (54,1 %), la no presencia de infecciones de trasmisión sexual (75 %). Se modificaron los factores: consumo de alcohol, función familiar y uso de anticonceptivos. Se produjeron cambios muy significativos en el nivel de información de forma positiva. Conclusiones: se verificó la efectividad del programa educativo para el control de factores de riesgo modificables asociados al embarazo en la adolescencia.

Background: early pregnancy in adolescents is a global concern, especially for developing nations. Objective: determine the effectiveness of an educational program to control modifiable risk factors associated with teenage pregnancy, at the Esperanza 5 Medical Office from February 2020 to February 2022. Methods: a quasi-experimental intervention study was carried out without a control group. Theoretical methods were used: historical-logical, analytical-synthetic, inductive-deductive and abstract-concrete. From the empirical level; documentary review and survey. Results: a significant predominance of patients in late adolescence was found, 54.2% with pre-university level, 79.2% with first sexual relations, 15 years of age (45.8%) and the bond of cohabiting couples ( 29.2%), without abortions (58%), as the cause of forced abortions: economic difficulties (17%), no family history (54.1%), no presence of sexually transmitted infections (75% ). The factors were modified: alcohol consumption, family function and contraceptive use. There were very significant changes in the level of information in a positive way. Conclusions: the effectiveness of the educational program for the control of modifiable risk factors associated with pregnancy in adolescence was verified.

The Black Box of Cellular and Molecular Events of Plasmodium vivax Merozoite Invasion into Reticulocytes.

Plasmodium vivax is the most widely distributed malaria parasite affecting humans worldwide, causing ~5 million cases yearly. Despite the disease's extensive burden, there are gaps in the knowledge of the pathophysiological mechanisms by which P. vivax invades reticulocytes. In contrast, this crucial step is better understood for P. falciparum, the less widely distributed but more often fatal malaria parasite. This discrepancy is due to the difficulty of studying P. vivax's exclusive invasion of reticulocytes, which represent 1-2% of circulating cells. Its accurate targeting mechanism has not yet been clarified, hindering the establishment of long-term continuous in vitro culture systems. So far, only three reticulocyte invasion pathways have been characterised based on parasite interactions with DARC, TfR1 and CD98 host proteins. However, exposing the parasite's alternative invasion mechanisms is currently being considered, opening up a large field for exploring the entry receptors used by P. vivax for invading host cells. New methods must be developed to ensure better understanding of the parasite to control malarial transmission and to eradicate the disease. Here, we review the current state of knowledge on cellular and molecular mechanisms of P. vivax's merozoite invasion to contribute to a better understanding of the parasite's biology, pathogenesis and epidemiology.

Emotional intelligence characterization in university students at a nutrition bachelor's degree / Caracterización de la inteligencia emocional en estudiantes universitarios del área de nutrición

Abstract Objective: Identify the levels of emotional intelligence possessed by students of a Bachelor of Nutrition degree at a university in southeastern Mexico. Materials and methods: According to reviewed documental sources this is a quantitative study, with a descriptive non-experimental approach. In this research, a validated Salovery and Meyer TMMS-24, adapted to Spanish, was applied; this instrument consists of 24 items, subdivided into three subscales or dimensions of the Likert type made up of five items. The sampling was non- probabilistic, including 172 university students, who accepted the terms of the informed consent. For data analysis, the SPSS v.25 program was executed to assembly the information obtained through descriptive statistics (frequency, mean, median and percentage) and variability measures (range, standard deviation and variance). A t-Student test was performed for the analysis of means according to the levels, with a p value <0.005 to determine statistically significant differences. Results: 52.91% of the students are located at a level of "adequate attention", but 47.1% must improve. In relation to the level of understanding, 43.60% have adequate clarity in this sphere of emotional intelligence, while 56.60% must improve this component and 52.33% have adequate regulation, while 47.67% must improve. No statistically significant differences were found; as well as there were no differences in the means between both genders (p = ≥0.05). Conclusions: The study population showed an adequate management level of their emotional intelligence, being emotional perception the one that is presented more frequently as adequate, however, the clarity of feelings presents the lowest levels, so It is evident the need to carry out intervention programs in university students to promote further development of the dimensions that make up emotional intelligence.

Resumen Objetivo: Identificar los niveles de inteligencia emocional en estudiantes de la Licenciatura en Nutrición de una universidad en el sureste de México. Materiales y método: Es un estudio cuantitativo, no experimental descriptivo. En la investigación se aplicó el TMMS-24 de Salovery y Mayer, adaptada al español; dicho instrumento consta de 24 ítems, subdividida en tres subescalas o dimensiones, de tipo Likert conformado por cinco ítems. El muestreo fue no probabilístico, incluyendo a 172 estudiantes universitarios, quienes aceptaron los términos del consentimiento informado. Para el análisis de los resultados se ejecuta el programa SPSS v.25 para agrupar la información obtenida mediante la estadística descriptiva (frecuencia, media, mediana y porcentaje) y medidas de variabilidad (rango, desviación estándar y varianza). Se realizó una prueba de t-Student para el análisis de medias según los niveles, con valor p < 0.005 para determinar diferencias estadísticamente significativas. Resultados: El 52.91 % de los estudiantes se ubican en un nivel de "adecuada atención", pero el 47.1% debe mejorar. En relación con el nivel de comprensión el 43.60 % tiene una adecuada claridad en esta esfera de la inteligencia emocional, mientras el 56.60 % debe mejorar este componente y el 52.33 % tiene una adecuada regulación, mientras 47.67 % debe mejorar. No se encontraron diferencias estadísticamente significativas; así como tampoco hubo diferencias de las medias entre ambos géneros (p=≥0.05). Conclusiones: La población de estudio se ubica en un adecuado manejo de su inteligencia emocional, siendo la percepción emocional la que se presenta con mayor frecuencia como adecuada, sin embargo, la claridad de sentimientos es la que presenta los niveles más bajos, por lo que es evidente la necesidad de llevar a cabo programas de intervención en universitarios que fomenten el desarrollo de las dimensiones que conforman la inteligencia emocional.

Identification of Babesia bovis MSA-1 functionally constraint regions capable of binding to bovine erythrocytes.

Merozoite surface antigen-1 is a glycoprotein expressed by Babesia bovis and is considered a vaccine candidate given that antibodies against it are able to partially block in vitro invasion of bovine erythrocytes. Despite this, no study to date has confirmed the target cell binding properties of the full MSA-1 or its fragments. This research has thus been focused on identifying protein regions playing a role in erythrocyte attachment, based on genetic diversity and natural selection analysis. Two regions under functional constraint (nucleotides 134-428 and 464-629) having a preponderance of negatively-selected signals were identified in silico. Three non-overlapping peptides derived from functionally constraint regions (42422 (39PEGSFYDDMSKFYGAVGSFD58), 42424 (91NALIKNNPMIRPDLFNATIV110) and 42426 (150TDIVEEDREKAVEYFKKHVY169)) were able to specifically bind to a sialoglycoprotein located on the bovine erythrocyte surface as confirmed by sensitive and specific peptide-cell interaction competition assays using both enzymatically treated and untreated red blood cells. Interestingly, it was predicted that peptides 42422 and 42426 have a helical structure and conserved motifs in all strain/isolates. These findings provide evidence, for the first time, related to B. bovis MSA-1 short regions used by the parasite in erythrocyte binding which could be predicted using natural selection analysis. Future work focused on evaluating these peptides' antigenic ability during natural infection, and their ability to induce protection in immunisation assays are needed to confirm their usefulness as synthetic vaccine candidates.

Evaluación y satisfacción del debriefing facilitado por un instructor frente al facilitado por iguales / Assessment and satisfaction regarding the debriefing provided by an instructor vs. the one provided by peers

Objetivo: comparar la evaluación y la satisfacción de las personas participantes del debriefing facilitado por iguales frente al realizado por instructores en simulación clínica de alta fidelidad en un postgrado en Enfermería en Emergencias Extrahospitalarias. Método: estudio cuasiexperimental realizado en 2019 en la Universidad Rey Juan Carlos (Madrid). La población fueron todos los enfermeros matriculados por primera vez. Se asignaron a grupo control (debriefing facilitado por instructoras experimentadas - GC) o grupo intervención (facilitado por iguales a quienes se formó dos horas en debriefing - GI). Tras cada simulación (cuatro en total) se evaluaron los debriefing mediante el cuestionario EDSS© (29 ítems de mín. 1 a máx. 7 puntos) y la satisfacción (mín. 1 a máx. 7 puntos). Se efectuó estadística descriptiva y comparación de los resultados globales de las cuatro sesiones en ambos grupos. Resultados: participaron las 30 personas matriculadas. La evaluación con el cuestionario EDSS© fue similar en ambos grupos, excepto en la capacidad del facilitador para establecer un ambiente de aprendizaje estimulante (GC = 6,61; GI = 6,23; p= 0,019) y en el nivel de conocimientos de este y su empleo para ayudar al participante a mejorar su rendimiento futuro (GC = 6,74; GI = 6,33; p= 0,003). La satisfacción global fue similar en ambos grupos (GC = 6,63; GI = 6,55; p= 0,374). Conclusiones: el debriefing facilitado por un igual supone una alternativa al debriefing tradicional en la formación de enfermeras de postgrado en relación con los resultados de evaluación de participantes y su satisfacción, si bien han de evaluarse también otros aspectos.(AU)

Objective: to compare the assessment and satisfaction by participants for the debriefing provided by peers vs. the one conducted by instructors in a high fidelity clinical simulation at a post-graduate Nursing course on Out-of-Hospital Emergencies. Method: a quasi-experimental study conducted in 2019 at the Universidad Rey Juan Carlos (Madrid). The population consisted in nurses who had been enrolled for the first time. They were assigned to a control arm (debriefing provided by experienced instructors – CA) or an intervention arm (provided by peers who received a 2-hour training on debriefing – IA). After each simulation (four in total) debriefings were assessed through the EDSS© questionnaire (29 items from 1 to 7 scores), and satisfaction (from 1 to 7 scores). Descriptive statistics was conducted as well as comparison for the overall results of the four sessions in both arms. Results: all the 30 persons enrolled participated in the study. The evaluation with the EDSS© questionnaire was similar in both arms, except in the ability of the facilitator to establish a stimulating learning environment (CA = 6.61; IA = 6.23; p= 0.019) and in the level of knowledge of the facilitator and how they used it to help the participants to improve their future performance (CA = 6.74; IA = 6.33; p= 0.003). Overall satisfaction was similar in both arms (CA = 6.63; IA = 6.55; p= 0.374). Conclusions: debriefing facilitated by a peer represents an alternative to traditional debriefing in post-graduate nurse training, based on the evaluation results of participants and their satisfaction; however, other aspects should also be assessed.(AU)

SM-COLSARSPROT: Highly Immunogenic Supramutational Synthetic Peptides Covering the World's Population.

Fifty ~20-amino acid (aa)-long peptides were selected from functionally relevant SARS-CoV-2 S, M, and E proteins for trial B-21 and another 53 common ones, plus some new ones derived from the virus' main genetic variants for complementary trial C-21. Peptide selection was based on tremendous SARS-CoV-2 genetic variability for analysing them concerning vast human immunogenetic polymorphism for developing the first supramutational, Colombian SARS-protection (SM-COLSARSPROT), peptide mixture. Specific physicochemical rules were followed, i.e., aa predilection for polyproline type II left-handed (PPIIL) formation, replacing ß-branched, aromatic aa, short-chain backbone H-bond-forming residues, π-π interactions (n→π* and π-CH), aa interaction with π systems, and molecular fragments able to interact with them, disrupting PPIIL propensity formation. All these modified structures had PPIIL formation propensity to enable target peptide interaction with human leukocyte antigen-DRß1* (HLA-DRß1*) molecules to mediate antigen presentation and induce an appropriate immune response. Such modified peptides were designed for human use; however, they induced high antibody titres against S, M, and E parental mutant peptides and neutralising antibodies when suitably modified and chemically synthesised for immunising 61 major histocompatibility complex class II (MHCII) DNA genotyped Aotus monkeys (matched with their corresponding HLA-DRß1* molecules), predicted to cover 77.5% to 83.1% of the world's population. Such chemically synthesised peptide mixture represents an extremely pure, stable, reliable, and cheap vaccine for COVID-19 pandemic control, providing a new approach for a logical, rational, and soundly established methodology for other vaccine development.

The First Chemically-Synthesised, Highly Immunogenic Anti-SARS-CoV-2 Peptides in DNA Genotyped Aotus Monkeys for Human Use.

Thirty-five peptides selected from functionally-relevant SARS-CoV-2 spike (S), membrane (M), and envelope (E) proteins were suitably modified for immunising MHC class II (MHCII) DNA-genotyped Aotus monkeys and matched with HLA-DRß1* molecules for use in humans. This was aimed at producing the first minimal subunit-based, chemically-synthesised, immunogenic molecules (COLSARSPROT) covering several HLA alleles. They were predicted to cover 48.25% of the world's population for 6 weeks (short-term) and 33.65% for 15 weeks (long-lasting) as they induced very high immunofluorescent antibody (IFA) and ELISA titres against S, M and E parental native peptides, SARS-CoV-2 neutralising antibodies and host cell infection. The same immunological methods that led to identifying new peptides for inclusion in the COLSARSPROT mixture were used for antigenicity studies. Peptides were analysed with serum samples from patients suffering mild or severe SARS-CoV-2 infection, thereby increasing chemically-synthesised peptides' potential coverage for the world populations up to 62.9%. These peptides' 3D structural analysis (by 1H-NMR acquired at 600 to 900 MHz) suggested structural-functional immunological association. This first multi-protein, multi-epitope, minimal subunit-based, chemically-synthesised, highly immunogenic peptide mixture highlights such chemical synthesis methodology's potential for rapidly obtaining very pure, highly reproducible, stable, cheap, easily-modifiable peptides for inducing immune protection against COVID-19, covering a substantial percentage of the human population.

Uses, abundance perception, and potential geographical distribution of Smilax aristolochiifolia Mill (SMILACACEAE) on the Totonacapan Region of Puebla, Mexico.

BACKGROUND: In some regions of Mexico, edible wild plants have been displaced or eliminated from the traditional food systems, mainly by changes in land use, booming monoculture, herbicide use, and by changes among the new generations in the traditional foods and diets of indigenous populations. In the Totonacapan region of Puebla, the gradual change from the traditional acahual plantation to coffee-type agroecosystems has provoked the displacement of old-growth forests and the eradication of wild plants since 1970. One of the wild species which has been used in traditional medicine and food recipes by the Totonac culture is Smilax aristolochiifolia (SMILACACEAE), known as "kgentsililh". This species forms part of traditional Totonac recipes, in which the tender stems are still used in local medicine to treat menstrual pain, deal with dysentery, and prevent hair loss. According to the Maxent® Program, there are still potential areas with habitats suitable to promote its conservation in the Poblano Totonacapan. METHODS: We conducted 260 interviews with people in 13 locations in the northern Sierra of the State of Puebla. Variables taken into account in the interview related to the consumption frequency of the species, its abundance and distribution perception, reasons or arguments given by the Totonac indigenous population about the decreased presence of specimens of S. aristolochiifolia, its dates of collection, and the cutting prices of kgentsililh at the community level and in local markets. The relative abundance of S. aristolochiifolia was determined through 22 samples in 2ts of 600 m2. Later, its potential distribution in the state of Puebla was estimated using the Maxent® Program Ver. 3.3.3. RESULTS: Of the 260 Totonac families interviewed, 31% had stopped consuming kgentsililh. The residents reported that in the last 50 years the populations of this plant had diminished in the northern Sierra of the State of Puebla, mainly due to changes in land use, herbicide application, over-collection, and urban growth. In traditional medicine, the stem sap of S. aristolochiifolia is currently employed to help treat baldness, and the "tuberous root" or plant rhizome is used to prepare a tea infusion to treat dysentery. The cost of plant guides varies from 10.00 to 40.00 Mexican pesos for one bunch (around 0.5 to 2.00 US dollars), and every bundle consists of between 7 to 10 cuttings from 0.4 to 0.5 m long. From our 22 quadrats of sampling and collection of S. aristolochiifolia, we were able to recognize a total of 32 specimens. There is a considerable abundance of kgentsililh in acahual plantations and old-growth forests (evergreen lowland and mid-elevation perennial forest) concerning the coffee-type plantations and milpas. According to our analysis using the Maxent Program®, eight physical and climatic variables have a direct relationship to the potential distribution of the species. CONCLUSIONS: Smilax aristolochiifolia is still a plant of socioeconomic importance, mainly because of its food value and its use in traditional medicine by indigenous families in Poblano Totonacapan. It is evident that the villagers perceive that in the last 50 years the species has decreased its population mainly due to land-use change, the application of herbicides to the different family production units, and climate change. At the moment, there is no knowledge about the methods of propagation of the species, and therefore there is no intention on the part of the population to conserve the species. However, it would be of great importance to generate a biocultural conservation strategy and take advantage of the results obtained from the potential geographic distribution area, since according to the Maxent® Program, there are still potential areas with habitat suitable to promote conservation in Poblano Totonacapan.

A novel framework based on a data-driven approach for modelling the behaviour of organisms in chemical plume tracing.

We propose a data-driven approach for modelling an organism's behaviour instead of conventional model-based strategies in chemical plume tracing (CPT). CPT models based on this approach show promise in faithfully reproducing organisms' CPT behaviour. To construct the data-driven CPT model, a training dataset of the odour stimuli input toward the organism is needed, along with an output of the organism's CPT behaviour. To this end, we constructed a measurement system comprising an array of alcohol sensors for the measurement of the input and a camera for tracking the output in a real scenario. Then, we determined a transfer function describing the input-output relationship as a stochastic process by applying Gaussian process regression, and established the data-driven CPT model based on measurements of the organism's CPT behaviour. Through CPT experiments in simulations and a real environment, we evaluated the performance of the data-driven CPT model and compared its success rate with those obtained from conventional model-based strategies. As a result, the proposed data-driven CPT model demonstrated a better success rate than those obtained from conventional model-based strategies. Moreover, we considered that the data-driven CPT model could reflect the aspect of an organism's adaptability that modulated its behaviour with respect to the surrounding environment. However, these useful results came from the CPT experiments conducted in simple settings of simulations and a real environment. If making the condition of the CPT experiments more complex, we confirmed that the data-driven CPT model would be less effective for locating an odour source. In this way, this paper not only poses major contributions toward the development of a novel framework based on a data-driven approach for modelling an organism's CPT behaviour, but also displays a research limitation of a data-driven approach at this stage.

Identification of Exploration and Exploitation Balance in the Silkmoth Olfactory Search Behavior by Information-Theoretic Modeling.

Insects search for and find odor sources as their basic behaviors, such as when looking for food or a mate. This has motivated research to describe how they achieve such behavior under turbulent odor plumes with a small number of neurons. Among different insects, the silk moth has been studied owing to its clear motor response to olfactory input. In past studies, the "programmed behavior" of the silk moth has been modeled as the average duration of a sequence of maneuvers based on the duration of periods without odor hits. However, this model does not fully represent the fine variations in their behavior. In this study, we used silk moth olfactory search trajectories from an experimental virtual reality device. We achieved an accurate input by using optogenetic silk moths that react to blue light. We then modeled such trajectories as a probabilistic learning agent with a belief of possible source locations. We found that maneuvers mismatching the programmed behavior are related to larger entropy decrease, that is, they are more likely to increase the certainty of the belief. This implies that silkmoths include some stochasticity in their search policy to balance the exploration and exploitation of olfactory information by matching or mismatching the programmed behavior model. We believe that this information-theoretic representation of insect behavior is important for the future implementation of olfactory searches in artificial agents such as robots.

The molecular basis for peptide-based antimalarial vaccine development targeting erythrocyte invasion by P. falciparum.

This work describes a methodology for developing a minimal, subunit-based, multi-epitope, multi-stage, chemically-synthesised, anti-Plasmodium falciparum malaria vaccine. Some modified high activity binding peptides (mHABPs) derived from functionally relevant P. falciparum MSP, RH5 and AMA-1 conserved amino acid regions (cHABPs) for parasite binding to and invasion of red blood cells (RBC) were selected. They were highly immunogenic as assessed by indirect immunofluorescence (IFA) and Western blot (WB) assays and protective immune response-inducers against malarial challenge in the Aotus monkey experimental model. NetMHCIIpan 4.0 was used for predicting peptide-Aotus/human major histocompatibility class II (MHCII) binding affinity in silico due to the similarity between Aotus and human immune system molecules; ∼50% of Aotus MHCII allele molecules have a counterpart in the human immune system, being Aotus-specific, whilst others enabled recognition of their human counterparts. Some peptides' 1H-NMR-assessed structural conformation was determined to explain residue modifications in mHABPs inducing secondary structure changes. These directly influenced immunological behaviour, thereby highlighting the relationship with MHCII antigen presentation. The data obtained in such functional, immunological, structural and predictive approach suggested that some of these peptides could be excellent components of a fully-protective antimalarial vaccine.

Malaria: Paving the way to developing peptide-based vaccines against invasion in infectious diseases.

Malaria remains a large-scale public health problem, killing more than 400,000 people and infecting up to 230 million worldwide, every year. Unfortunately, despite numerous efforts and research concerning vaccine development, results to date have been low and/or strain-specific. This work describes a strategy involving Plasmodium falciparum Duffy binding-like (DBL) and reticulocyte-binding protein homologue (RH) family-derived minimum functional peptides, netMHCIIpan3.2 parental and modified peptides' in silico binding prediction and modeling some Aotus major histocompatibility class II (MHCII) molecules based on known human molecules' structure to understand their differences. These are used to explain peptides' immunological behaviour when used as vaccine components in the Aotus model. Despite the great similarity between human and Aotus immune system molecules, around 50% of Aotus allele molecules lack a counterpart in the human immune system which could lead to an Aotus-specific vaccine. It was also confirmed that functional Plasmodium falciparum' conserved proteins are immunologically silent (in both the animal model and in-silico prediction); they must therefore be modified to elicit an appropriate immune response. Some peptides studied here had the desired behaviour and can thus be considered components of a fully-protective antimalarial vaccine.