Inspired by the high antituberculous activity of novel nitro-substituted derivatives and based on promising predicted ADMET properties we have synthesized a series of 33 salicylanilides containing...
Benzazaborinines as novel bioisosteric replacements of naphthalene: propranolol as an example
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...
QSAR Modeling Independent of Input Tautomers
The quality and predictivity of QSAR models used in drug design and development often depend on the tautomeric and valence structures used to represent the molecules of interest. This is because the...
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...
in silico Modeling of Aryl Hydrocarbon Receptor (AhR) Activation
Sustained activation of AhR is the molecular initiating event (MIE) in several adverse outcome pathways (AOPs)1: Lethality to fish and bird embryos, Causing uroporphyria in birds, Producing liver tumors in...
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...
Mechanistic Absorption and Physiologically Based Pharmacokinetic Modeling of Itraconazole and Its Application for Drug-Drug Interaction with Midazolam in Adult Populations
Itraconazole (ITZ) is a BCS Class II triazole antifungal (Sporanox; Janssen Pharmaceutica, Titusville, NJ). It is a substrate and potent inhibitor of CYP3A4. The primary metabolite hydroxy-itraconazole...
Application of PBPK Modeling to Predict Monoclonal Antibody Disposition after Intravenous and Subcutaneous Administration in Rats and Humans
Therapeutic monoclonal antibodies (mAbs) represent a growing segment of the development pipeline in the pharmaceutical industry. Physiologically based pharmacokinetic (PBPK) modeling has been extensively...
Physiologically Based Pharmacokinetic (PBPK) Model for Prediction of Vancomycin Pharmacokinetics in Children
Ethical considerations prevent extensive clinical trials in pediatric populations; however, with the use of PBPK modeling, in vivo data from adults can be used to explore the mechanisms of drug...
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...
Single-dose, Multiple-dose, and Population Pharmacokinetics of SUN13837 Injection, a Basic Fibroblast Growth Factor Mimic in Healthy Subjects
SUN13837, a novel small molecule in development for the treatment of acute spinal cord injury and stroke with biological activities similar to basic fibroblast growth factor (bFGF) promotes cellular…
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.