Drug-induced liver injury (DILI) is a patient-specific, temporal, multifactorial pathophysiological process that cannot yet be recapitulated in a single in vitro model.
Metabolic Profiling of Nuciferine In Vivo and In Vitro
Nuciferine (NF) is one of the main constituents of Lotus (Nelumbo nucifera) leaves which have been widely used in both food and drug formulations in China.
Solubility and Stability Enhanced Oral Formulations for the Anti-Infective Corallopyronin A
Novel-antibiotics are urgently needed to combat an increase in morbidity and mortality due to resistant bacteria.
Dose Optimization in Kidney Disease: Opportunities for PBPK Modeling and Simulation
Kidney disease affects pharmacokinetic (PK) profiles of not only renally cleared drugs but also nonrenally cleared drugs.
Model‐Informed Dose Optimization in Pregnancy
Pregnancy is associated with several physiological changes that can alter the pharmacokinetics (PK) and pharmacodynamics of drugs.
Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity
HIV-1 infection is a global epidemic whose treatment is limited majorly by viral resistance and adverse effects.
In Silico Modeling as a Tool to Predict and Characterize Plant Toxicity
One of the greatest challenges encountered during the manufacture of drugs is the high level of toxicity, which can have adverse effects on the environment, humans, plants, and animals.
Factors Affecting Successful Extrapolation of Ibuprofen Exposure from Adults to Pediatric Populations After Oral Administration of a Pediatric Aqueous Suspension
The importance of physiologically based pharmacokinetic (PBPK) model refinement with data acquired in adults using a pediatric...
Novel Synthesis and Antiviral Evaluation of New Benzothiazole-Bearing N-Sulfonamide 2-Pyridone Derivatives as USP7 Enzyme Inhibitors
In this article, a series of benzothiazole-bearing N-sulfonamide 2-pyridone derivatives were synthesized via the reaction of benzothiazole...
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
We have made available a database of over 1 billion compounds predicted to be easily synthesizable, called Synthetically Accessible Virtual Inventory (SAVI).
Mechanisms of QT prolongation by buprenorphine cannot be explained by direct hERG channel block
Buprenorphine is a μ-opioid receptor (MOR) partial agonist used to manage pain and addiction.
Artificial intelligence and automation in computer aided synthesis planning
In this perspective we deal with questions pertaining to the development of synthesis planning technologies over the course of recent years.
In Vitro and In Silico ADME-Tox Profiling and Safety Significance of Multifunctional Monoamine Oxidase Inhibitors Targeting Neurodegenerative Diseases
Herein we report in vitro metabolic stability in human liver microsomes (HLMs), interactions with cytochrome P450...
Liquid Biopsy Enables Quantification of the Abundance and Interindividual Variability of Hepatic Enzymes and Transporters
Variability in individual capacity for hepatic elimination of therapeutic drugs is well recognized and is associated with variable expression and activity...
Applications of Physiologically Based Biopharmaceutics Modeling (PBBM) to Support Drug Product Quality: A Workshop Summary Report
This report summarizes the proceedings for Day 3 of the workshop titled “ Current State and Future Expectations of Translational Modeling Strategies...
Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating...
Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans
The extent of plasma protein binding is an important compound-specific property that influences a compound’s pharmacokinetic behavior and ...
Negative Food Effect of Danirixin: Use of PBPK Modelling to Explore the Effect of Formulation and Meal Type on Clinical PK
To use physiologically-based pharmacokinetic (PBPK) modelling to explore the food effect of different DNX hydrobromide (HBr) hemihydrate salt tablet...
Synthesis of 1,2,3-Triazole Benzophenone Derivatives and Evaluation of in vitro Sun Protection, Antioxidant Properties, and Antiproliferative Activity on HT-144 Melanoma Cells
Benzophenones display several biological activities, including antioxidant, anticancer, and photoprotective.
Evaluation of models for predicting pediatric fraction unbound in plasma for human health risk assessment
Pediatric physiologically based pharmacokinetic (PBPK) models facilitate the prediction of PK parameters in children under specific exposure conditions.