Prospecção computacional dos fitoconstituintes do gengibre (Zenziber officinale): uma análise admet e docking molecular em cepas da Mycobacterium tuberculosis H37rv.

Abstract

Tuberculosis is one of the main infectious diseases of the 21st century, affecting over ten million people worldwide. The disease can appear in pulmonary and extrapulmonary forms, with the latter being the most dangerous in clinical terms. Ginger, an important natural product, has relevant herbal uses, including modulatory, antitumor, and antibacterial activities, and is widely studied in the literature. This research aimed to investigate the ADMET properties of ginger compounds using online tools (SWISSADME, ADMET lab 3.0, and Way2Drug). Computer simulations were also used to assess the binding affinity in relevant M. tuberculosis receptors, considering inhA and rpoB as the selected molecular targets. The ADMET predictions reveal compounds with high lipid and water affinity, as well as compounds that can cross the blood-brain barrier and are substrates of P-gp. Toxicology identifies candidates with some toxic potential, with (E)-Hexadecyl-ferulate, Citral, N-methyl-2-pyrrolidone, β-feladreno, Zerumbone, and Spinasterone being some of the most toxic. Biological predictions indicate a high likelihood of influencing TNF-α production both positively and negatively, as well as compounds likely to interfere with bacterial growth and have anti-inflammatory effects. Computer simulations ensured the observation of the highest-scoring complex, with spinasterone (-11.10 Kcal mol-1) being the most stable complex in the inhA receptor, although no molecule shows significant affinity for rpoB, while the RMSD validates the protocol used. Although the results support and align with the in silico literature, experimental research is needed to confirm the findings and continue the studies.