This video shows how to set up enterohepatic circulation of ezetimibe in order to accurately simulate the in vivo plasma protein concentration.
Introducing a computational method to estimate and prioritize systemic body exposure of organic chemicals in humans using their physicochemical properties
This report describes a computational method developed to predict systemic exposure (s-exposure), chemical disposition {(CD) intestinal absorption, transport, membrane permeability, distribution...
Identification of chemically diverse GABAA agonists as potential anti-epileptic agents using structure-guided virtual screening, ADMET, quantum mechanics and clinical validation through off-target analysis
Development of resistance against existing anti-epileptic drugs has alarmed the scientific innovators to find novel potential chemical starting points for the treatment of epilepsy and GABAA inhibition is a promising...
Design, Synthesis and Pharmacology of Aortic-Selective Acyl-CoA: Cholesterol O-Acyltransferase (ACAT/SOAT) Inhibitors
We describe our molecular design of aortic-selective acyl-coenzyme A:cholesterol O-acyltransferase (ACAT, also abbreviated as SOAT) inhibitors, their structure-activity relationships (SARs) and their…
Exploration of Carboxy pyrazole derivatives: Synthesis, alkaline Phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile
In the present work we report the synthesis of new aryl pyrazole derivatives using 1,3-dicarbonyl motifs.
Synthesis of Proline Derived Benzenesulfonamides: A Potent Anti-Trypanosoma Brucei Gambiense Agent
Thousands of death in Africa and other developing nations are still attributed to trypanosomiasis. Excessive sleep has been associated with increased inflammation. We report herein, the synthesis…
A physiologically based pharmacokinetic model for valacyclovir established based on absolute expression quantity of hPEPT1 and its application
In this study, a physiologically based pharmacokinetic (PBPK) model was established for valacyclovir based on absolute expression quantity of hPEPT1 along the entire length of the human intestine...
Use of Biorelevant Dissolution and PBPK Modeling to Predict Oral Drug Absorption
Compromised oral drug absorption, due to poor aqueous solubility, is one of the major challenges faced by the pharmaceutical industry in the drug discovery and development process.
Mechanistic understanding of bioenabling formulation approaches to improve oral bioavailability using porcine in vivo and in silico models
With the ever-increasing prevalence of poorly soluble compounds in drug development pipelines, the identification of compounds with poor ‘developability’ owing to sub-optimal absorption properties...
Computer Assisted Drug Design of Tinosporide for treatment of Cancer: a Combined Density Functional and Molecular Docking Study
This article discusses theory behind the most important methods and recent successful applications of halogen-directed tinosporide, ligand-based methods use only ligand information...
Modeling and Simulations to Support Dose Selection for Eslicarbazepine Acetate Therapy in Pediatric Patients With Partial-Onset Seizures
Modeling and simulations were used to support body weight-based dose selection for eslicarbazepine acetate (ESL) in pediatric subjects aged 4–17 years with
Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods
The assessment of acute toxicity of chemicals by in silico methods is actually done by two methodologies, read-across and QSAR.
Computational Approaches to Develop Isoquinoline Based Antibiotics through DNA Gyrase Inhibition Mechanisms Unveiled through Antibacterial Evaluation and Molecular Docking.
Developing a new antibacterial drug by using (Z/E)‐4‐(4‐substituted‐benzylidene)‐2‐isoquinoline‐1,3(2H,4H)‐diones (5a–h) via DNA gyrase inhibition mechanism is the main aim of this study.
Incorporation of absorption and metabolism into liver toxicity prediction for phytochemicals: A tiered in silico QSAR approach
An increased use of herbal dietary supplements has been associated with adverse liver effects such as elevated serum enzymes and liver failure.
In Silico Characterization of Plant Secondary Metabolites
Plant secondary metabolites are widely used in food technology, industry, and medicinal preparations and play a vital role in plant-environment interactions.
Simulations Plus Subsidiary DILIsym Awarded Grant for up to $1.7 Million For Model Development
Simulations Plus subsidiary DILIsym was awarded a Fast-Track SBIR grant to fund the development of software for predicting drug-induced kidney injury.
Evaluation of Generic Methods to Predict Human Pharmacokinetics Using Physiologically Based Pharmacokinetic Model for Early Drug Discovery of Tyrosine Kinase Inhibitors
Requirements for predicting human pharmacokinetics in drug discovery are increasing. Developing different methods of human pharmacokinetic prediction will facilitate lead optimization, candidate nomination…
The emerging role of physiologically based pharmacokinetic modelling in solid drug nanoparticle translation
The use of solid drug nanoparticles (SDN) has become an established approach to improve drug delivery, supporting enhancement of oral absorption and long-acting administration strategies.
in vitro to in vivo Extrapolation (IVIVE) of Itraconazole Precipitation Using A Biphasic Dissolution Test and Mechanistic Absorption Model
Regulatory agencies have encouraged the use of mechanistic absorption (MAM) and physiologically-based pharmacokinetic (PBPK) modeling to reduce both costs and time to market for new and generic drug products.