Excessive intake of purine-rich foods such as seafood and red meat leads to excess xanthine oxidase activity and provokes gout attacks. The aim of this paper is to evaluate in vitro and in silico, the inhibition effect of Cupressus sempervirens plant extracts (flavonoids (Cae) and alkaloids (CaK)) and its six derivative compounds on bovine xanthine oxidase (BXO). The in silico study consists of molecular docking with GOLD v4.0 based on the best PLPchem score (PLP) and prediction of biological activity with the PASS server tool. The inhibitors used were lignan (cp1), Amentoflavone (cp2), Cupressuflavone (cp3), Isocryptomerin (cp4), Hinokiflavone (cp5), and Neolignan (cp6). The in vitro results showed that CaK gives an IC50 of 3.52 ± 0.04 μg/ml. Similarly, Cae saved an IC50 of 8.46 ± 1.98 μg/ml compared with the control (2.82 ± 0.10 μg/ml). The in silico results show that cp1 was the best inhibitor model (PLP of 88.09) with approved pharmacokinetics. These findings suggest that cp1 and cp2 may offer good alternatives for the treatment of hyperuricemia; cp3 was moderate, while the others (cp4 to cp6) were considered weak inhibitors according to their PLP. Communicated by Ramaswamy H. Sarma

Hertia cheirifolia L. leaves have a long history of traditional use in treating hemorrhoids, diarrhea, rheumatic discomfort, and stomachaches. The aerial part of this plant is extracted using hexane after hydroalcoholic maceration. Analysis of the crude extract by GC-MS revealed the presence of 34 compounds, which were further investigated using in silico techniques. Notably, ligularenolide demonstrated promising cytotoxicity profiles without any indication of carcinogenic activity or cardiovascular risks. In contrast, other compounds exhibited moderate enzyme inhibition alongside notable levels of toxicity. Interestingly, our dynamic studies highlighted the stability of the ligularenolide-human pancreatic lipase (HPL) complex, showcasing its potential as an anti-obesity agent. Importantly, ligularenolide exhibited significant inhibition of HPL, (Predicted biological activities 1115 PBA) compared to orlistat, as confirmed by PASS predictions and docking results. These findings underscore the potential of Hertia cheirifolia L. extract as a natural source of anti-obesity agents, warranting further investigation into its therapeutic applications.

This study investigated the potential of five pyrrole-imidazole alkaloids from the marine sponge Agelas sp. to inhibit key targets in neuroblastoma, the most common pediatric malignant solid tumor. Molecular docking analysis using GOLD software (v4.1.2) revealed that Strepoxazine A (Mol3) and Taurodispacamide A (Mol5) exhibited the strongest inhibition of focal adhesion kinase 1 (FAK), caspase-3 (ca3), phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3K), telomerase reverse transcriptase (TERT), osm-9-like TRP channel 1 (TRPV1), and RAC-alpha serine/threonine-protein kinase (AKT1). Normal mode analysis using iMODS server confirmed the stability of the best complexes and pharmacokinetics, such as toxicity and predictions of biological activity as inhibitors of anticancer targets, indicating a balance between efficacy and safety for bothMol3 and Mol5. The remaining compounds (Ageladine A, Oroidine, and Cyclooroidine) showed moderate effects, with significant toxicity, suggesting limited therapeutic potential. The promising results of our in silico-study suggest that Strepoxazine A and Taurodispacamide A could serve as novel therapeutic agents for neuroblastoma, potentially leading to more effective treatment options and improved survival rates for pediatric patients suffering from this challenging malignancy, although further in vitro and in vivo validation is needed.