In the pharmaceutical field, the rapid and accurate characterization of physicochemical properties is essential for drug development. In this context, in silico methodologies facilitate the early-stage prediction of ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity (ADME-Tox) parameters, reducing experimental costs and accelerating the screening of viable drug candidates. Computational approaches such as QSAR, SAR, and QSPR enable the assessment of biological activity and pharmacokinetic behavior. This study aimed to evaluate the ADME(T) profiles of 58 organic compounds using computational tools, establish predictive models for toxicity, and assess inhibitory potential against the TLK2 kinase domain (PDB: 5O0Y)-a protein implicated in breast cancer and intellectual disability. Chemical structures were optimized using the MMFF94 force field. ADME-Tox descriptors-including Log P, Log S, Caco-2 permeability, CYP450 interactions, hERG inhibition, LD₅₀, and DILI-were calculated using SwissADME and PreADMET. Data analysis included Pearson correlation, PCA, hierarchical clustering, and construction of a cosine similarity network. A Random Forest regression model was implemented to predict LD₅₀ values, and molecular docking simulations were conducted using PyRx and Discovery Studio. Correlation and PCA analyses revealed key trends, including a strong relationship between Log P and Log D, and groupings based on structural similarity. The Random Forest model demonstrated strong predictive performance for LD₅₀ (r² = 0.8410; RMSE = 0.1112), with five-fold cross-validation confirming robustness. Molecular docking identified several compounds with favorable binding affinities to TLK2, notably compound CC-43, which showed the strongest interaction (-8.2 kcal/mol) and a moderate theoretical toxicity profile (LD₅₀ = 3.186). The integration of ADME(T) profiling, machine learning, and molecular docking provides a comprehensive and reproducible computational strategy for drug discovery. The approach enabled the identification of compounds with favorable pharmacokinetic properties and selective inhibitory potential, supporting compound CC-43 as a promising candidate for further exploration in breast cancer therapeutics.

Introduction Volatilomics is an omics science that is characterized as being a specific subbranch of metabolomics, which studies the different types of volatile organic compounds that may be present in a certain biological matrix. It has had impacts on the identification of new natural compounds and food safety processes, since it allows the evaluation of emerging contaminants that are present on food matrices, through the identification of biomarkers generated in response to this type of xenobiotic compounds through xenovolatilomic studies. Objective In this way, this review seeks to understand the scientific advances reported towards volatilomic studies, for which different types of primary research are reported depending on the main instrumental techniques used for the characterization of different types of VOCs that have been reported in our country between 2012 and 2022. Methodology Using a qualitative methodology, a search was carried out in the Scopus database, from which the bibliometric information of the primary research reported during this time was obtained, to later analyze the different research concerning the use of volatilomic studies and the fields of action that are currently used, as well as the different techniques for obtaining these compounds and the data analysis methodologies established for the processing of this type of research. Conclusions Finally, it can be concluded that, from the present review, the applicability of volatilomic studies is shown. The incursion carried out by this type of science on the verification of food safety in different types of matrices, in addition to allowing the study of the volatile profile formed by the different volatile organic compounds expressed by said matrix and the respective ecological role expressed by these compounds with the environment in which they are found.

Volatilomics, a subfield of metabolomics, is crucial for studying food quality and safety, ecological interactions, and natural product discovery. It allows characterizing biological matrices to identify secondary metabolites with biological potential. This study aimed to characterize VOCs present in the peel, pulp, and seed of Hass avocado and to reconstruct their associated metabolic pathways using HS‐SPME‐GC–MS. Hass avocado samples from the northern sub‐region of Caldas and commercial sources were analyzed. A 3D model of the fruit was used to define optimal sampling points. VOCs were extracted using HS‐SPME, separated, and identified by GC–MS, and compared against spectral libraries for compound confirmation. A metabolic enrichment analysis was performed using the hypergeometric test and betweenness centrality to identify key biosynthetic pathways. A total of 87 VOCs were identified, with the seed showing the greatest diversity, dominated by terpenes. Metabolites such as bicyclogermacene, β‐pinene, dodec‐(5Z)‐enyl acetate, cis‐β‐guaiene, α‐cadinene and δ‐cadinene had the greatest influence on the variability between samples. Sensory profiles related VOCs to aromatic traits: peel herbaceous, woody and sweet notes, pulp fatty and green characteristics, seed woody and medicinal attributes. Metabolic enrichment analysis identified several key pathways involved in volatile compound biosynthesis, including sesquiterpenoid and triterpenoid formation, glycolysis, pyruvate metabolism, and fatty acid synthesis, as well as the biosynthesis of cutin, suberin, and waxes. Additional contributions to the complexity of the Hass avocado volatilome were observed from pathways such as fatty acid elongation, GPI‐anchor biosynthesis, and fatty acid degradation. The peel, pulp, and seed of Hass avocado display distinct VOC profiles, suggesting tissue‐specific metabolic functions. Terpenes predominate in the seed, esters and aldehydes in the pulp, and oxygenated terpenes in the peel. These findings offer insight into the biochemical basis of avocado aroma and its relevance for food quality, defense mechanisms, and potential industrial applications.

Introduction The science, technology, engineering, arts and mathematics (STEAM) approach is currently representing a new teaching and learning process, trying to make an interconnection between these disciplines and their transversalization with the arts to potentiate the thematic scope in students and create new pedagogical and didactic methodologies to address the natural sciences and the different strong areas, therefore, it is important to understand the concept of STEM as an approach and the different sublines of work. Through the study of minorities and generation gaps, to the evaluation of the potential of current technology companies in the face of technological processes that act as mediation within the STEAM approach. Objective To conduct a bibliometric analysis of STEM/STEAM teacher training in Colombia by analyzing scientific output, research impact, collaboration networks, and thematic trends using data from Scopus and Web of Science. Methodology This study applies a bibliometric methodology to analyze STEM/STEAM teacher education in Colombia, focusing on scientific production, research impact, collaborative networks and thematic trends using data from Scopus and Web of Science (WOS) between 2014 and 2024. Results A total of 64 articles from Scopus and 31 from WOS were analyzed. Using VOSviewer, we generated keyword co-occurrence networks to identify research trends, co-citation networks to examine collaboration among countries, and journal impact analysis to determine the most influential sources. The bibliometrix package in RStudio was used to calculate h-index values, and author productivity metrics. Conclusions The importance of training teachers in pedagogical and didactic methodologies that allow the linking of these with a STEM/STEAM approach within the Colombian educational system is highlighted to improve the teaching and learning processes of these sciences in general and allowing to encourage the development of a country of skills through the STEAM approach for Colombia (STEAM + CO) in terms of student training.

En el mundo de hoy se establece la importancia de identificar biomarcadores de toxicidad como una forma preventiva ante la presencia de diversos compuestos químicos contaminantes que actúan como agentes xenobióticos en diversos organismos, además de permitir la evaluación de la inocuidad alimentaria en diversas matrices por medio del desarrollo de nuevas metodologías exploratorias como la metabolómica y la xenometabolómica. De esta forma, el objetivo de esta revisión estriba en el análisis de la información reportada con respecto a la determinación de biomarcadores de toxicidad estudiados en plantas y diferentes productos alimentarios, además del análisis de las diferentes aplicaciones actuales de las ciencias ómicas para la determinación de metabolitos respuesta. Finalmente, se busca comprender la aplicación de la metabolómica y la xenometabolómica frente a la identificación de biomarcadores de toxicidad en el medio ambiente y en los alimentos, ante la presencia de agentes contaminantes actuales como plaguicidas, metales pesados, plásticos y microplásticos, que permiten ver la importancia de estas ciencias en la identificación de biomarcadores mediante el desarrollo de las ómicas.

The new generations have leaned towards a world of digital training and socialization where education has been directly involved, as the way students learn has evolved significantly and is mediated by the integration of emerging technologies. Therefore, the teacher must implement new teaching methodologies and articulate these technologies to them. In this way, it is evident that problem-based learning (PBL) and learning by doing as the most compatible methodologies against the use of technologies such as augmented reality (AR) and computer science (CC) in order to encourage teaching-learning processes against concepts in the area of chemistry in high school students, where it is possible to capture in them, the interest in learning chemistry in an innovative and potentiated way through the use of education 4.0, improving problem-solving skills, analytical and decision-making skills, which will serve the student in the near future for their professional performance in a globalized labor market based on industrial development.