E. Marinho

Multi-Target Analysis of Xanthone Derivatives as Potential Anti-Trypanosoma cruzi Agents: An Integrated Computational Screening

In silico results highlight XN5 as a promising candidate for Chagas disease treatment, showing multi-parameter optimization scores of 5, molecular weights below 400 g/mol, and advantageous absorption and permeability profiles.

Prodrug-like Quinone Containing Two Redox-Active Centers Induces Ferroptosis in Prostate Cancer Cells with Cytotoxic Action Partially Depending on NAD(P)H Quinone Dehydrogenase 1 (NQO1)

Overall, compound 4 highlights the potential of dual-redox quinone platforms to induce ferroptosis, providing a viable lead candidate for novel antineoplastic drug discovery in prostate cancer and other malignancies.

In Vitro and In Silico Evaluation of the Potentiating Effect of Thiadiazine Derivatives Against Multidrug-Resistant (MDR) Bacterial Strains

Although the evaluated thiadiazine derivatives lacked direct antibacterial activity, they significantly enhanced the efficacy of antibiotics against multidrug-resistant bacteria.

Structural insights into the structure-activity relationships of flavonoids targeting WSSV and LvGSTMu.

Results suggest that flavonoids, particularly amentoflavone, represent promising scaffolds for the development of antiviral and antioxidant agents against WSSV, warranting further experimental validation.

Mapping the electronic and biological landscape of halogenated aryl quinoline derivatives via computational approaches

The results showed that the QNL1 and QNL3 derivatives were the most favorable due to high intestinal absorption and apparent permeability and apparent permeability, showing potential as a future drug.

Machine learning-guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysis.

Anticandidal, molecular docking, antioxidant, and cytotoxic effects of the essential oil of Vitex gardneriana Schauer.

It is suggested that V. gardneriana EO has moderate antifungal activity, however, it shows promising potential when combined with conventional antifungal agents and supports future research toward the development of therapeutic formulations.