Two benzazaborinine analogues of propranolol were synthesized and extensively profiled in vitro and in vivo.
Physical Stability of Drugs after Storage Above and Below the Glass Transition Temperature: Relationship to Glass-Forming Ability
Amorphous materials are inherently unstable and tend to crystallize upon storage. In this study, we investigated the extent to which the physical stability and inherent crystallization tendency of drugs are related...
Pharmacologic Activities of 3′- Hydroxypterostilbene: Cytotoxic, Anti-Oxidant, Anti-Adipogenic, Anti-Inflammatory, Histone Deacetylase and Sirtuin 1 Inhibitory Activity
Delineate the selected pharmacodynamics of a naturally occurring stilbene 3’-Hydroxypterostilbene.
The evolution and future of environmental partition coefficients
Partition or distribution coefficients (and increasingly referred to as partition ratios) are widely used in environmental science to relate the concentration of a chemical solute in one phase to that in a...
Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation Approaches: A systematic review of published models, applications and model verification
Modeling and simulation of drug disposition has emerged as an important tool in drug development, clinical study design and regulatory review, and the number of physiologically based pharmacokinetic (PBPK) modeling...
Comparison of Deconvolution-Based and Absorption Modeling IVIVC for Extended Release Formulations of a BCS III Drug Development Candidate
In vitro-in vivo correlations (IVIVC) are predictive mathematical models describing the relationship between dissolution and plasma concentration for a given drug compound.
Assessment of In Vivo Clinical Product Performance of a Weak Basic Drug by Integration of In Vitro Dissolution Tests and Physiologically Based Absorption Modeling
Effective integration of in vitro tests and absorption modeling can greatly improve our capability in understanding, comparing, and predicting in vivo performances of clinical drug products.
A Study on in-silico Analysis of Phytochemicals targeting the proteins of Hepatitis B and C Virus
Compounds from three medicinal plants effective against hepatitis B and C were selected based on literature review for docking studies.
Using Cheminformatics in Drug Discovery
This chapter illustrates how cheminformatics can be applied to designing novel compounds that are active at the primary target and have good predicted ADMET properties.
Establishment of physiologically based pharmacokinetic model of atorvastatin
To develop aphysiologically based pharmacokinetic model of atorvastatin for predicting tissue distribution features of atorvastatin in body under healthy conditions,provide a basis for optimal...
Mathematical Model-Based Accelerated Development of Extended-release Metformin Hydrochloride Tablet Formulation
A computational fluid dynamic (CFD) model was developed to predict metformin release from a hydroxypropylmethylcellulose (HPMC) matrix-based extended-release formulation that took...
Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis (aryloxy) benzene derivatives
Our initial lead compound 2 was modified to improve its metabolic stability. The resulting compound 5 showed excellent metabolic stability in rat and human liver microsomes.
Discovery of New Scaffolds from Approved Drugs as Acetylcholinesterase Inhibitors
Acetylcholinesterase inhibitors (AChEIs) are considered to be one of the most successful therapeutic strategies in the treatment of Alzheimer's disease (AD).
Clinical and Translational Assessment of VEGFR1 as a Mediator of the Premetastatic Niche in High-Risk Localized Prostate Cancer
Preclinical studies have suggested that VEGFR1-positive cells potentially foster the development of metastases by establishing a "premetastatic niche."
Physicochemical and Pharmacokinetic Characterization of Amorphous Solid Dispersion of Meloxicam with Enhanced Dissolution Property and Storage Stability
The aim of the present study was to develop amorphous solid dispersion (ASD) of meloxicam (MEL) for providing rapid onset of action.
Development of Physiologically Based Pharmacokinetic / Pharmacodynamic Model for Indomethacin Disposition in Pregnancy
Findings of a recent clinical study showed indomethacin has lower plasma levels and higher steady-state apparent clearance in pregnant subjects when compared to those in non-pregnant subjects reported in separate studies.
Liver-selective distribution in rats supports the importance of active uptake into the liver via organic anion transporting polypeptides (OATPs) in humans
Organic anion transporting polypeptide (OATP) 1B1 and 1B3 are key molecules that are involved in hepatic uptake related to drug elimination, and OATP-mediated drug interactions are of clinical concern.
PEGylated y-tocotrienol isomer of vitamin E: Synthesis, characterization, in vitro cytotoxicity, and oral bioavailability
Vitamin E refers to a family of eight isomers divided into two subgroups, tocopherols and the therapeutically active tocotrienols (T3).
Acute toxicity prediction in multiple species by leveraging mechanistic ToxCast mitochondrial inhibition data and simulation of oral bioavailability
There is great interest in assessing the in vivo toxicity of chemicals using nonanimal alternatives.
The use of computational chemistry to predict toxicity of antioxidants food additives and its metabolites as a reference for food safety regulation
Antioxidant food additives are used to prevent or slowing down the oxidation process in foods.