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.
Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study
The interaction between PD-L1 on tumor cells and the programmed death 1 (PD1) on immune cells helps them to escape the immune system elimination.
Permeability evaluation of gemcitabine-CPP6 conjugates in Caco-2 cells
Cancer is one of the most alarming diseases due to its high mortality and still increasing incidence rate.
Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach
At present, there is no cure or vaccine for the devastating new highly infectious severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that has...
Application of the DILIsym® Quantitative Systems Toxicology drug-induced liver injury model to evaluate the carcinogenic hazard potential of acetaminophen
In 2019, the California Office of Environmental Health Hazard Assessment (OEHHA) initiated a review of the carcinogenic hazard potential of acetaminophen.
N-alkyl isatin derivatives: Synthesis, nematicidal evaluation and protein target identifications for their mode of action
Meloidogyne incognita is an economically dominant pathogen infesting a wide range of crops curbing their growth and productivity
Mechanistic evaluation of the effect of sodium‐dependent glucose transporter 2 inhibitors on delayed glucose absorption in patients with type 2 diabetes mellitus using a quantitative systems pharmacology model of human systemic glucose dynamics
Sodium‐dependent glucose transporter (SGLT) 2 is specifically expressed in the kidney, while SGLT1 is present in the kidneys and small intestine.