engleski

In silico prediction of ADMET properties and ecotoxic profile of garlic sulfur compounds and their metabolites

This study aimed to evaluate the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of garlic sulfur molecules by ADMET PredictorTM to elucidate their impact on the environment and health. Garlic has been used safely in cooking as a popular condiment or flavoring and traditionally for medicinal purposes. However, its excessive consumption can also cause problems (breath odor, allergic reactions, stomach disorders, a decrease of serum protein, anemia, bronchial asthma, contact dermatitis, inhibition of spermatogenesis, and damage to the intestinal lining). Also, excretion of drugs and food constituents or their metabolites in wastewater may negatively impact the reproduction and survival of many freshwater organisms and affect the ecosystem through altered fertility and increased genetic defects. In this study, the investigated compounds were revealed as biodegradable molecules with ecotoxic potential. Diallyl trisulfide (DATS) was predicted as the most toxic, and 2-propene-1-sulfonic acid (PSA) the least toxic to the fathead minnow and Daphnia magna, whereas the most and the least toxic to Tetrahymena pyriformis, were allyl mercaptan (AM) and ajoene, respectively. The highest scores of ADMET_Risk and mutagenicity were computed for allicin and ajoene. However, hepatotoxicity was predicted for almost all molecules, except for alliin and S-(allylmercapto)-L-cysteine (SAMC), whereas carcinogenicity was predicted only for 2- vinyl-4H-1, 3-dithiine (2-VDT). The cytochrome (CYP) P450 mediated sulfoxidation and allylic hydroxylation were the main biotransformation pathways. CYP_Risks, due to CYP1A2, were predicted for allicin, ajoene, and DATS. The chromosomal aberration for allicin, ajoene, SAMC, diallyl disulfide (DADS), DATS, allyl methyl disulfide (AMDS), and 3-VDT, was predicted, as was the reproductive toxicity for all molecules.

bioconcentration ; biotransformation ; ecotoxicity prediction test tools ; safety ; toxicity

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