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Structural Identification And Kinetic Analysis Of The In Vitro Products Formed By Reaction Of Bisphenol A‑3,4-Quinone With N‑Acetylcysteine And Glutathione, Douglas E. Stack, John A. Conrad, Bejan Mahmud
Structural Identification And Kinetic Analysis Of The In Vitro Products Formed By Reaction Of Bisphenol A‑3,4-Quinone With N‑Acetylcysteine And Glutathione, Douglas E. Stack, John A. Conrad, Bejan Mahmud
Chemistry Faculty Publications
Bisphenol A (BPA) has received considerable attention as an endocrine disrupting chemical and a possible substrate for genotoxic metabolites. BPA metabolism leads to formation of electrophilic o-quinones cable of binding to DNA and other endogenous nucleophiles. We have structurally identified the products resulting from the reaction of bisphenol A-3,4-quinone (BPAQ) with N-acetylcysteine (NAC) and glutathione (GSH). The major and minor isomers are both the result of 1,6-conjugate addition and are produced almost instantly in high yield. Reactions using 1.3 equiv of GSH showed the presence of a bis-glutathionyl adduct which was not observed using higher GSH concentration relative to BPAQ. …
Prediction Of Novel Anti-Ebola Virus Compounds Utilizing Artificial Neural Network (Ann), Ronald Bartzatt
Prediction Of Novel Anti-Ebola Virus Compounds Utilizing Artificial Neural Network (Ann), Ronald Bartzatt
Chemistry Faculty Publications
Artificial Neural Network (ANN) analysis is shown to predict the molecular properties of new anti-EBOLA compounds following training/learning by use of 60 previously known and studied drugs. Following training/learning by applying properties of 60 known drugs the TIBERIUS ANN system can efficiently predict the molecular properties of comparable new drugs. Molecular weight (MW) is an important and dominant property of perspective drugs considered for clinical trials. TIBERIUS ANN was able to predict comparable values of MW for drugs following training cycles. One-way ANOVA, F and T tests indicate that actual and predicted MW have the same means (P=.99). Passing-Bablok regression …