Saxagliptin (SAX) is a dipeptidyl peptidase-4 enzyme inhibitor molecule now explored for its activity in the therapy of Alzheimer’s disease.
Impact of Drug Physicochemical Properties on Lipolysis-triggered Drug Supersaturation and Precipitation from Lipid-Based Formulations
In this study we investigated lipolysis-triggered supersaturation and precipitation of a set of model compounds formulated in lipid-based formulations (LBFs).
Applications of Multi-Class Machine Learning Models to Drug Design
Until recently, machine learning classification models in Cheminformatics literature have generally modeled binary endpoints (active/inactive, substrate/non-substrate, toxic/non-toxic, etc.)
Assessing the potential of solid dispersions to improve dissolution rate and bioavailability of valsartan: In vitro-in silico approach
This study aimed to improve dissolution rate of valsartan in an acidic environment and consequently its oral bioavailability by solid dispersion formulation.
Using DILIsym, A Quantitative Systems Toxicology (QST) Software Tool of Drug-Induced Liver Injury (DILI), To Assess DILI Risk in Drug Development
A combination of multiple mechanistic, in silico modeling approaches can facilitate drug discovery (QSAR, PBPK, QSP and QST).
Modeling Enterohepatic Circulation (EHC) in GastroPlus®
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.