Heavy metals are among the toxic substances longest recognized by man. Today, due to the myriad sources of exposure, such as contaminated water, food, or air, they have become a major public health problem. This work presents the effects manifested in the infrared spectrum behavior caused by the presence of Cd²⁺, Cr⁶⁺, and Pb²⁺ at different concentrations in three different matrices: water, casein, and milk; observing that the spectral modifications in the regions of different vibrational modes of nucleophilic groups such as -OH, COO- and NH₂ depending on the nature of the metal and its concentration. These findings were correlated in-silico using optimized models in Gabedit software and structural optimization was performed with MOPAC 2016 showing stable structures between the metals and Gln, Hys, Glu, and Phe of casein. By applying chemometrics (Principal Component Analysis), it was possible to observe a good correlation between the experimental data and to discriminate between the type of metal, the matrix that contains it, and the concentration could be represented through linear models that showed adjustments with a value of r² ≥ 0.95.

Phenprocoumon is an oral anticoagulant used for the prophylaxis and treatment of disorders due to thrombosis. However, if oral anticoagulants are not metabolized, they could exacerbate and generate clotting disorders. Phenprocoumon is metabolized by at least four hepatic enzymes members of the cytochromes P450 family; three of which are members of the same subfamily (CYP2C9, CYP2C19 and CYP2C8). Even with too many differences in their amino acid sequence and tertiary structures, CYP2C9 and CYP3A4 have the most similar metabolic activity on phenprocoumon. In this study, we were able to explain these activity similarities using force fields of molecular mechanics for geometry and energy optimization in combination with docking techniques. The results were compared to study Structure-Function Relationships (SFR) of our four target proteins (CYP2C9, CYP2C19, CYP2C8 and CYP3A4). The study and prediction of metabolism and sites of metabolisms of drugs was successfully performed using this approach.

The initial adoption of penicillin as an antibiotic marked the start of exploring other compounds essential for pharmaceuticals, yet resistance to penicillins and their side effects has compromised their efficacy. The N-terminal nucleophile (Ntn) amide-hydrolases S45 family plays a key role in catalyzing amide bond hydrolysis in various compounds, including antibiotics like penicillin and cephalosporin. This study comprehensively analyzes the structural and functional traits of the bacterial N-terminal nucleophile (Ntn) amide-hydrolases S45 family, covering penicillin G acylases, cephalosporin acylases, and D-succinylase. Utilizing structural bioinformatics tools and sequence analysis, the investigation delineates structurally conserved regions (SCRs) and substrate binding site variations among these enzymes. Notably, sixteen SCRs crucial for substrate interaction are identified solely through sequence analysis, emphasizing the significance of sequence data in characterizing functionally relevant regions. These findings introduce a novel approach for identifying targets to enhance the biocatalytic properties of N-terminal nucleophile (Ntn) amide-hydrolases, while facilitating the development of more accurate three-dimensional models, particularly for enzymes lacking structural data. Overall, this research advances our understanding of structure–function relationships in bacterial N-terminal nucleophile (Ntn) amide-hydrolases, providing insights into strategies for optimizing their enzymatic capabilities.

Research into muscle tissue pathologies offers great opportunities for new pharmaceutical agents. Current therapies, including corticosteroids and immunosuppressants, have limited efficacy and significant adverse effects. In this context, steroidal hydrazone compound 4d was investigated for its ability to promote muscle growth and regeneration as a potential anabolic and regenerative modulator. Flow cytometry analysis showed that 4d significantly increases cell populations in S phase, indicating a strong proliferative stimulus in pathways regulated by TNF-α, AKT, MAFbX, and SMAD2/3. Molecular docking studies showed that 4d shares strong interactions with the known MasR agonist (EP-2825), exhibiting a higher predicted binding affinity. Furthermore, 4d demonstrated the ability to interact with ACVR1/2A receptors, mimicking the binding profiles of known antagonists and potentially inhibiting myostatin/SMAD signaling. Taken together, experimental and computational evidence supports a dual-mechanistic model in which 4d promotes muscle proliferation and regeneration by (1) activating the MasR–PI3K/AKT/mTOR axis and (2) inhibiting the ACVR1/2A–SMAD pathway, counteracting the action of myostatin. These findings position compound 4d as a promising therapeutic candidate against muscle wasting disorders, including cancer-related cachexia, by inducing a robust and multifactorial anabolic response.

En los últimos años, la simulación in silico se ha posicionado como una herramienta clave en el diseño y desarrollo de nuevos fármacos. Mediante modelos computacionales, inteligencia artificial y análisis predictivos, es posible anticipar la interacción entre moléculas bioactivas y sus posibles blancos terapéuticos, optimizando la selección de candidatos antes de los ensayos in vitro o in vivo. Este artículo presenta una revisión narrativa de investigaciones publicadas entre 2007 y 2025, en las que se destaca la aplicación de la simulación digital en áreas como la oncología, la nutrición, la odontología y enfermedades infecciosas. Herramientas como el docking molecular, la dinámica molecular, los modelos QSAR y las predicciones ADMET han reducido los costos experimentales, minimizado el uso de modelos animales y ayudado a priorizar los compuestos con mayor potencial terapéutico. La evidencia recopilada muestra la transformación de cómo podrían ser las futuras terapias y su tendencia hacia la innovación terapéutica y reducción de los tiempos y costos de investigación.

Gene editing, spearheaded by the CRISPR/Cas9 system, has revolutionized biotechnology by enabling precise modifications, with applications impacting agriculture, biomedicine, and industrial biotechnology. Our review proposal analyzes the evolution from ZFN and TALEN nucleases to advanced base editors and prime editing, which increase precision without requiring double-strand breaks. In the agri-food sector, improvements in yield, nutritional quality, and climate resilience stand out, including the de novo domestication of wild species. Furthermore, its potential to optimize industrial bioprocesses and drug development within the global bioeconomy is explored. However, commercial success depends on overcoming bottlenecks and harmonizing regulatory frameworks that vary across product- and process-based approaches. The convergence of gene editing and computational analysis (Artificial Intelligence) promises to usher in a new era of biotechnological innovation.