In recent years, the increase in antibiotic resistance demands searching for new compounds with antimicrobial activity. Phytochemicals found in plants offer an alternative to this problem. The genus Pelargonium contains several species; some have commercial use in traditional medicine such as P. sinoides, and others such as P. peltatum are little studied but have promising potential for various applications such as phytopharmaceuticals. In this work, we characterized the freeze-dried extracts (FDEs) of five tissues (root, stem, leaf, and two types of flowers) and the ethyl acetate fractions from leaf (Lf-EtOAc) and flower (Fwr-EtOAc) of P. peltatum through the analysis by thin-layer chromatography (T.L.C.), gas chromatography coupled to mass spectrometry (GC-MS), phytochemicals quantification, antioxidant capacity, and antimicrobial activity. After the first round of analysis, it was observed that the FDE-Leaf and FDE-Flower showed higher antioxidant and antimicrobial activities compared to the other FDEs, for which FDE-Leaf and FDE-Flower were fractionated and analyzed in a second round. The antioxidant activity determined by ABTS showed that Lf-EtOAc and Fwr-EtOAc had the lowest IC₅₀ values with 27.15 ± 1.04 and 28.11 ± 1.3 µg/mL, respectively. The content of total polyphenols was 264.57 ± 7.73 for Lf-EtOAc and 105.39 ± 4.04 mg G.A./g FDE for Fwr-EtOAc. Regarding the content of flavonoid, Lf-EtOAc and Fw-EtOAc had the highest concentration with 34.4 ± 1.06 and 29.45 ± 1.09 mg Q.E./g FDE. In addition, the minimum inhibitory concentration (M.I.C.) of antimicrobial activity was evaluated: Lf-EtOAc and Fwr-EtOAc were effective at 31.2 µg/mL for Staphylococcus aureus and 62.5 µg/mL for Salmonella enterica, while for the Enterococcus feacalis strain, Fwr-EtOAc presented 31.2 µg/mL of M.I.C. According to the GC-MS analysis, the main compounds were 1,2,3-Benzenetriol (Pyrogallol), with 77.38% of relative abundance in the Lf-EtOAc and 71.24% in the Fwr-EtOAc, followed by ethyl gallate (13.10%) in the Fwr-EtOAc and (Z)-9-Octadecenamide (13.63% and 6.75%) in both Lf-EtOAc and Fwr-EtOAc, respectively.

The genus Allium contains more than 300 species where garlic, onion and leek can be found. Recent studies highlight the potential of phytochemicals present in the genus Allium as therapeutic agents, such as antimicrobial, antihypertensive, antioxidant and antiinflammatory, which makes it a widely studied genus and an attractive option for both the pharmaceutical and food industries. This review aims to explore the current knowledge in this field. It highlights key findings regarding the pharmacological approach on thiosulfinates and polysulfides for Allium sativum, Allium ampeloprasum and Allium sphaerocephalon species. Further, by integrating what has been reported in previous research, this review proposes an action mechanism for the formation of thiosulfinates and polysulfides, which will help harness the therapeutic potential of nature-inspired solutions in combating illness.

Background/Objectives. Colorectal cancer (CRC) is a multifactorial disease where the inflammatory state is crucial. This study analyzes the association of the IL-1RN (rs2234663) and IL-1β (rs1143627, rs16944) variants and IL-1β levels with CRC. Methods. This study included 230 CRC patients and 256 controls. Genotypes were determined by PCR and plasma IL-1β levels by ELISA. RegulomeDB analyzed the variants’ functional impacts, while OncoDB assessed IL-1β and IL-1RN expression’s influence on CRC. Results. The A1A1 genotype and dominant pattern of the rs2234663 variant were risk factors for CRC, whereas the A1A2 genotype showed a protective effect. The TC genotype of the rs1143627 variant and the T allele of rs16944 were associated with increased risk, whereas the C allele had a protective effect. The A1A1 genotype was associated with stage I–II CRC diagnosis, while the A2A2 genotype was associated with stage III–IV and ethanol consumption. The CC genotype of rs1143627 was associated with people younger than 50 years and tobacco use, and the TCCC genotype was related to stage III–IV stages and metastasis and hemorrhoids (p < 0.05). IL-1β levels were not associated with CRC. In silico analysis revealed that the variants are in located in important regions regulatory of genes. Elevated IL-1B and IL-1RN mRNA levels were found in CRC, linked to clinicopathological features of the disease. Conclusions. The analyzed variants are associated with CRC and may influence gene regulation by being located at critical sites of key genetic regulators.

Drug discovery is a complex and expensive process in which only a small proportion of candidate molecules reach clinical approval. Computational methods, particularly computer-aided drug design (CADD), have become fundamental to accelerate and optimize early stages of discovery by integrating chemical, biological, and pharmacokinetic information into predictive models. This review outlines a complete computational workflow for chemical compound analysis, covering molecular structure generation, database selection, evaluation of absorption, distribution, metabolism, excretion and toxicity (ADMET), target prediction, and molecular docking. It focuses on freely accessible and web-based tools that enable reproducible, cost-effective, and scalable in silico studies. Key platforms such as PubChem, ChEMBL, RDKit, SwissADME, TargetNet, and SwissDock are highlighted as examples of how different resources can be integrated to support rational compound design and prioritization. The article also discusses essential methodological principles, data curation strategies, and common limitations in virtual screening and docking analyses. Finally, it explores future directions in computational drug discovery, including the incorporation of artificial intelligence, multi-omics integration, and quantum simulations, to enhance predictive accuracy and translational relevance.

Background/Objectives: This study investigated the association between the rs13306703 and rs8192288 variants of the superoxide dismutase 3 (SOD3) gene and breast cancer (BC) in the Mexican population, conducting both genetic and in silico analyses. Methods: 357 healthy women and 386 BC patients were studied using TaqMan assays, qPCR, and RFLP-PCR. Results: The TT genotype and a recessive pattern of these variants were risk factors for BC (p < 0.05). Specifically, the TT genotype of rs13306703 was associated with metastatic lymph nodes, tumor progression (III–IV), luminal A, nonresponse to chemotherapy, and ki-67 ≥ 20% with diabetes mellitus (DM). Meanwhile, the GT genotype of rs8192288 was associated with menopause, luminal A, tumor progression (III–IV), ki-67 ≥ 20%, and a positive estrogen receptor with nonresponse to chemotherapy. Additionally, the TT genotype combined with DM was identified as a BC risk factor (p < 0.05). The TT haplotype was also found to be a risk factor for BC. In silico analysis suggested that these variants might influence SOD3 regulation by affecting transcription factors and active enhancer sites. Conclusions: The rs13306703 and rs8192288 variants of the SOD3 gene were associated with an increased risk of BC and may alter SOD3 regulation through effects on transcription factors, active enhancers, and transcription start sites, with modified motifs in breast epithelium cells.

The genus Allium comprises more than 1,100 species, among which Allium sativum stands out for its nutritional and medicinal relevance. However, Allium ampeloprasum, including its propagation organ known as Japanese garlic, remains relatively unexplored despite increasing cultivation in Mexico. Agro-industrial processing generates byproducts, particularly skin shells from garlic, representing up to 30% of production and providing valuable bioactive compounds, such as polyphenols. This study evaluated phenolic profiles Ultrahigh Pressure Liquid Chromatography (UPLC), total polyphenol content by Folin-Ciocalteu, and antioxidant capacity using DPPH inhibition in skin shells, peeled, and complete propagation organs subjected to freeze or oven drying. Natural deep eutectic solvents (NADES), based on choline/glucose at 60% and 68% hydration were compared with methanol. NADES enabled selective antioxidant and anti-inflammatory compounds extraction. The highest total polyphenol content was obtained in freeze-dried skin shells extracted with 60% hydrated NADES (384.81 ± 15.38 mg GAE/100 g). The greatest DPPH radical inhibition was observed in freeze-dried skin shells with 68% hydrated NADES (93.08 ± 0.58%), where polyphenols like: Catequin, Chlorogenic acid, Rutin, Quercetin + Luteolin, Kaempferol, Hesperidin, stand out. These values highlight the A. ampeloprasum potential as an alternative phenolic compounds source as the results exceed those previously reported on Allium sativum's variety. The NADES feasibility, contributing to the crop's comprehensive ap-plication in the food, nutraceutical, and pharmaceutical industries.