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.
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.
Quantitative Structure–Activity Relationship Methods for the Prediction of the Toxicity of Pollutants
Continuous flow of toxic and persistent compounds to the environment is a global health issue. However, assessing the toxic effects of compounds is a difficult task, because some compounds may possess a…
Development of Novel Monoamine Oxidase-B (MAO-B) Inhibitors with Reduced Blood-Brain Barrier Permeability for the Potential Management of Non-Central Nervous System (CNS) Diseases
Studies indicate that MAO-B is induced in peripheral inflammatory diseases. To target peripheral tissues using MAO-B inhibitors that don’t permeate the BBB the MAO-B selective inhibitor deprenyl was remodeled…
Glycyrrhizin has a high likelihood to be a victim of drug-drug interactions mediated by hepatic OATP1B1/1B3
Intravenous glycyrrhizin, having anti‐inflammatory and hepatoprotective properties, is incorporated into the management of liver diseases in China.
Capturing the applicability of in vitro-in silico membrane transporter data in chemical risk assessment and biomedical research
Costs, scientific and ethical concerns related to animal tests for regulatory decision-makinghave stimulated the development of alternative methods.
Challenges with Multi-Objective QSAR in Drug Discovery
The complexity in the drug discovery pipeline, in combination with the exponential growth of experimental and computational data, the technological achievements, and the access to large data sets, has led…
Photolytic and Photocatalytic Transformation of an Antipsychotic Drug Asenapine: Comparison of Kinetics, Identification of Transformation Products, and in silico Estimation of Their Properties
The photolytic and photocatalytic transformation of an antipsychotic drug asenapine with the use of H2O2 and TiO2 was studied. A method employing irradiation with a simulated full solar spectrum in the…
Concentration Profiles of Carvedilol: A Comparison Between In Vitro Transfer Model and Dissolution Testing
The study aims to investigate the transfer behavior of the weakly basic BCS class II model drug carvedilol from the stomach to the small intestine and compare the concentration profiles of carvedilol that...
Design, Synthesis, and Evaluation of Novel L-phenylglycine Derivatives as Potential PPARγ Lead Compounds
In accordance with the structural characteristics of thiazolidinedione drugs and highly bioactive tyrosine derivatives, we tentatively designed the l-phenylglycine derivatives TM1and TM2 based on basic…
Utility of physiologically based pharmacokinetic (PBPK) modeling in oncology drug development and its accuracy: a systematic review
Physiologically based pharmacokinetic (PBPK) modeling, a mathematical modeling approach which uses a pharmacokinetic model to mimick human physiology to predict drug...