The toxicokinetic (TK) parameters fraction of the chemical unbound to plasma proteins and metabolic clearance are critical for relating exposure and internal...
![Potential Modulation of Human NAD[P]H-Quinone Oxidoreductase 1 (NQO1) by EGCG and Its Metabolites—A Systematic Computational Study](https://www.simulations-plus.com/wp-content/themes/simulations-plus/library/dist/img/default_square-large.jpg)
Potential Modulation of Human NAD[P]H-Quinone Oxidoreductase 1 (NQO1) by EGCG and Its Metabolites—A Systematic Computational Study
At high doses, green tea extracts and green tea’s major active constituent, (−)-epigallocatechin gallate (EGCG), despite their generally perceived...
A Potent and Selective Human Prostaglandin F (FP) Receptor Antagonist (BAY-6672) for the Treatment of Idiopathic Pulmonary Fibrosis (IPF)
Idiopathic pulmonary fibrosis (IPF) is a rare and devastating chronic lung disease of unknown etiology.
In Vitro Biopredictive Methods: A Workshop Summary Report
This workshop report summarizes the proceedings of Day 1 of a three-day workshop on “Current State and Future Expectations of Translational Modeling...
Qualification and application of liquid chromatography-quadrupole time-offlight mass spectrometric method for the determination of carisbamate in rat plasma and prediction of its human pharmacokinetics using physiologically based pharmacokinetic modeling
Carisbamate is an antiepileptic drug and it also has broad neuroprotective activity and anticonvulsant reaction.
Antidiabetic effects and safety profile of chitosan delivery systems loaded with new xanthine-thiazolidine-4-one derivatives: in vivo studies
Based on important biological effects associated with xanthine and thiazolidine-4-one moieties, especially hypoglycemic and antioxidant, new xanthine...
Prediction of fasted and fed bioequivalence for immediate release drug products using physiologically based biopharmaceutics modeling (PBBM)
Bioequivalence studies are an integral part of clinical pharmacology strategy for drug development.
A combined in vitro in-silico approach to predict the oral bioavailability of borderline BCS Class II/IV weak base Albendazole and its main metabolite Albendazole Sulfoxide
The aim of this study was to use a combined in vitro-in silico approach to develop a physiologically based pharmacokinetic model (PBPK) that predicts...
Inductive effects in amino acids and peptides: Ionization constants and tryptophan fluorescence
Although inductive effects in organic compounds are known to influence chemical properties such as ionization constants, their specific contribution...
Computational Approaches in Preclinical Studies on Drug Discovery and Development
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of drug development in the costly late stage...
3,3′-Dichlorobiphenyl Is Metabolized to a Complex Mixture of Oxidative Metabolites, Including Novel Methoxylated Metabolites, by HepG2 Cells
3,3′-Dichlorobiphenyl (PCB 11) is a byproduct of industrial processes and detected in environmental samples.
Theoretical evaluation of EGFR kinase inhibition and toxicity of di-indol-3-yl disulphides with anti-cancer potency
Research aimed at developing potent di-indol-3-yl disulphides for cancer diseases makes use of various theoretical techniques to evaluate the drug-likeness parameters and the mode of action.
A Review of Current Methods for Food Effect Prediction During Drug Development
Ingestion of oral dosage forms with food can drastically change drug pharmacokinetic parameters to consumption in fasted state. Accurate prediction...
Partition coefficient and diffusion coefficient determinations of 50 compounds in human intact skin, isolated skin layers and isolated stratum corneum lipids
A standard protocol was used to determine partition (K) and diffusion (D) coefficients in dermatomed human skin and isolated human skin layers...
Toxicity and Structural Activity Relationship of Persistent Organic Pollutants
Persistent Organic Pollutants (POPs) are organic compounds of mainly anthropogenic origin posing a huge threat to human health and the ecosystem.
Inter-compound and Intra-compound Global Sensitivity Analysis of a Physiological Model for Pulmonary Absorption of Inhaled Compounds
In recent years, global sensitivity analysis (GSA) has gained interest in physiologically based pharmacokinetics (PBPK) modelling and simulation from...
Impact of differential particle size of fenofibrate nanosuspensions on biopharmaceutical performance using physiologically based absorption modeling in rats
Particle size and its distribution governs oral biopharmaceutical performance of poorly water-soluble active pharmaceutical ingredients (APIs).
Pharmacokinetics of Intravenous, Intramuscular, Oral, and Transdermal Administration of Flunixin Meglumine in Pre-wean Piglets
Castration and tail-docking of pre-wean piglets are common procedures that are known to induce pain and would benefit from pain mitigation.
Predicting the mutagenic potential of chemicals in tobacco products using in silico toxicology tools
Tobacco products contain thousands of chemicals, including addictive and toxic chemicals.
Metabolism of N-ethylhexedrone and buphedrone: An in vivo study in mice using HPLC-MS/MS
N-ethylhexedrone (NEH) and buphedrone (BUPH) are synthetic drugs structurally related to natural cathinone.