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Heterotropic allosteric modulation of CYP3A4 in vitro by progesterone: Evidence for improvement in prediction of time-dependent inhibition for macrolides.
Drug Metab Dispos
January 2025
Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana.
Predictions of drug-drug interactions resulting from time-dependent inhibition (TDI) of CYP3A4 have consistently overestimated or mispredicted (ie, false positives) the interaction that is observed in vivo. Recent findings demonstrated that the presence of the allosteric modulator progesterone (PGS) in the in vitro assay could alter the in vitro kinetics of CYP3A4 TDI with inhibitors that interact with the heme moiety, such as metabolic-intermediate complex forming inhibitors. The impact of the presence of 100 μM PGS on the TDI of molecules in the class of macrolides typically associated with metabolic-intermediate complex formation was investigated.
View Article and Find Full Text PDFAbsolute membrane protein abundance of P-glycoprotein, breast cancer resistance protein, and multidrug resistance proteins in term human placenta tissue and commonly used cell systems: Application in physiologically based pharmacokinetic modeling of placental drug disposition.
Drug Metab Dispos
January 2025
Centre for Applied Pharmacokinetic Research, University of Manchester, Manchester, United Kingdom; Certara Predictive Technologies, Sheffield, United Kingdom.
The placenta acts as a barrier, excluding noxious substances while actively transferring nutrients to the fetus, mediated by various transporters. This study quantified the expression of key placental transporters in term human placenta (n = 5) and BeWo, BeWo b30, and JEG-3 placenta cell lines. Combining these results with pregnancy physiologically based pharmacokinetic (PBPK) modeling, we demonstrate the utility of proteomic analysis for predicting placental drug disposition and fetal exposure.
View Article and Find Full Text PDFHeteroatom sulfur-doping in single-atom FeNC catalysts for durable oxygen reduction performance in zinc-air batteries.
J Colloid Interface Sci
January 2025
Department of Chemistry & Institute for Sustainable Energy, College of Sciences, Shanghai University, Shanghai 200444, PR China. Electronic address:
Heteroatom doping into the transition metal-based catalysts is an effective strategy to improve the oxygen reduction reaction (ORR) kinetics. Herein, we proposed a one-step, soft template assisted, and green method for the synthesis of Sulfur (S) doped single atom FeNC catalyst. XAFS demonstrated that the Fe active sites in the FeNSC were more likely to possess the Fe-N configuration.
View Article and Find Full Text PDFIncorporating olive (Olea europaea L) fruit extracts in a tris-based extender improves buffalo semen cryotolerance by reducing oxidative stress.
Anim Reprod Sci
January 2025
Department of Veterinary Medicine and Animal Production, University of Naples Federico II, Naples, Italy.
This work aimed to evaluate whether supplementing the freezing extender with olive fruit extract (OFE) would improve the antioxidant defense of buffalo sperm, resulting in improved post-thaw semen quality. Ejaculates (two per 16 Murrah buffalo bulls) were split into four aliquots that were diluted in an extender supplemented with different doses of OFE (0, D50, D100, and D150, based on µM concentrations of hydroxytyrosol, the most represented polyphenol) and frozen according to standard procedures. At thawing, sperm motility, kinetics, viability, acrosome integrity, and membrane functionality were evaluated.
View Article and Find Full Text PDFChemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration.
J Chem Theory Comput
January 2025
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.
Algorithmic reaction explorations based on transition state searches can now routinely predict relatively short reaction sequences involving small molecules. However, applying these algorithms to deeper chemical reaction network (CRN) exploration still requires the development of more efficient and accurate exploration policies. Here, an exploration algorithm, which we name yet another kinetic strategy (YAKS), is demonstrated that uses microkinetic simulations of the nascent network to achieve cost-effective, deep network exploration.
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