Dang, Na Le published the artcileComputational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes, Formula: C13H8Cl2O4S, the main research area is furan phenol nitroarom thiophene metabolism toxicity modeling toxicophore.
Structural alerts are commonly used in drug discovery to identify mols. likely to form reactive metabolites, and thereby become toxic. Unfortunately, as useful as structural alerts are, they do not effectively model if, when, and why metabolism renders safe mols. toxic. Toxicity due to a specific structural alert is highly conditional, depending on the metabolism of the alert, the reactivity of its metabolites, dosage, and competing detoxification pathways. A systems approach, which explicitly models these pathways, could more effectively assess the toxicity risk of drug candidates. In this study, the authors demonstrated that math. models of P 450 metabolism can predict the context-specific probability that a structural alert will be bioactivated in a given mol. This study focuses on the furan, phenol, nitroarom., and thiophene alerts. Each of these structural alerts can produce reactive metabolites through certain metabolic pathways, but not always. The authors tested whether the metabolism modeling approach, XenoSite, can predict when a given mol.’s alerts will be bioactivated. Specifically, the authors used models of epoxidation, quinone formation, reduction, and sulfur-oxidation to predict the bioactivation of furan-, phenol-, nitroarom.-, and thiophene-containing drugs. The authors’ models separated bioactivated and not-bioactivated furan-, phenol-, nitroarom.-, and thiophene-containing drugs with AUC performances of 100%, 73%, 93%, and 88%, resp. Metabolism models accurately predict whether alerts are bioactivated and thus serve as a practical approach to improve the interpretability and usefulness of structural alerts. The authors expect that this same computational approach can be extended to most other structural alerts and later integrated into toxicity risk models. This advance is one necessary step towards the authors’ long-term goal of building comprehensive metabolic models of bioactivation and detoxification to guide assessment and design of new therapeutic mols.
Chemical Research in Toxicology published new progress about Biological detoxification. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Formula: C13H8Cl2O4S.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem