Jaladanki, Chaitanya K. published the artcileReactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity, Recommanded Product: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, the main research area is thiazole containing drug metabolite biotransformation toxicity.
Drugs containing thiazole and aminothiazole groups are known to generate reactive metabolites (RMs) catalyzed by cytochrome P450s (CYPs). These RMs can covalently modify essential cellular macromols. and lead to toxicity and induce idiosyncratic adverse drug reactions. Mol. docking and quantum chem. hybrid DFT study were carried out to explore the mol. mechanisms involved in the biotransformation of thiazole (TZ) and aminothiazole (ATZ) groups leading to RM epoxide, S-oxide, N-oxide, and oxaziridine. The energy barrier required for the epoxidation is 13.63 kcal/mol, that is lower than that of S-oxidation, N-oxidation, and oxaziridine formation (14.56, 17.90, and 20.20, kcal/mol resp.). The presence of the amino group in ATZ further facilitates all the metabolic pathways, for example, the barrier for the epoxidation reaction is reduced by ~2.5 kcal/mol. Some of the RMs/their isomers are highly electrophilic and tend to form covalent bonds with nucleophilic amino acids, finally leading to the formation of metabolic intermediate complexes (MICs). The energy profiles of these competitive pathways have also been explored.
Chemical Research in Toxicology published new progress about Alkylation. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Recommanded Product: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate.
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