Optimizing Solubility and Permeability of a Biopharmaceutics Classification System (BCS) Class 4 Antibiotic Drug using Lipophilic Fragments Disturbing the Crystal Lattice
Esterification was used to simultaneously increase solubility and permeability of ciprofloxacin, a biopharmaceutics classification system (BCS) class 4 drug (low solubility/low permeability) with solid-state limited solubility.
Predicting Pharmacokinetic Profiles Using in Silico Derived Parameters
Human pharmacokinetic (PK) predictions play a critical role in assessing the quality of potential clinical candidates where the accurate estimation of clearance, volume of distribution, bioavailability, and the plasma-concentration- time profiles are the desired end points.
Interaction of Silymarin Flavonolignans with Organic Anion Transporting Polypeptides (OATPs)
Organic anion-transporting polypeptides (OATPs) are multispecific transporters mediating the uptake of endogenous compounds and xenobiotics in tissues that are important for drug absorption...
Three-Dimensional Quantitative Structure–Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes
Cytochrome P450 3A4 (CYP3A4) is a member of the CYP family and is an important enzyme in drug metabolism.
Use of In Vitro-In Vivo Correlation to Predict the Pharmacokinetics of Several Products Containing a BCS Class 1 Drug in Extended Release Matrices
To determine if an IVIVC model can predict PK profiles of varying formulations of a BCS Class 1 drug that is a salt of a weak base.
Case Studies for Practical Food Effect Assessments across BCS/BDDCS Class Compounds using In Silico, In Vitro, and Preclinical In Vivo Data
Practical food effect predictions and assessments were described using in silico, in vitro, and/or in vivo preclinical data to anticipate food effects...
Structure-Activity-Selectivity Relations on the Keto-Pyrrolyl-Difluorophenol Aldose Reductase Inhibitory Scaffold
In recent years it has been observed worldwide a striking increase of cases of diabetes mellitus, which tend to attain an epidemic prevalence.
A Computational Drug-Target Network for Yuanhu Zhitong Prescription
Yuanhu Zhitong prescription (YZP) is a typical and relatively simple traditional Chinese medicine (TCM), widely used in the clinical treatment of headache, gastralgia, and dysmenorrhea.
Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction
Nucleotide excision repair (NER) removes many types of DNA lesions including those induced by UV radiation and platinum-based therapy.
Modeling drug- and chemical-induced hepatotoxicity with systems biology approaches
We provide an overview of computational systems biology approaches as applied to the study of chemical- and drug-induced toxicity.
Modeling and simulation of the effect of proton pump inhibitors on magnesium homeostasis: part I. oral absorption of magnesium
Prolonged use of proton pump inhibitors has reportedly caused rare clinically symptomatic hypomagnesemia.
Application of ED-optimality to screening experiments for analgesic compounds in an experimental model of neuropathic pain
In spite of the evidence regarding high variability in the response to evoked pain, little attention has been paid to its impact on the screening of drugs for inflammatory and neuropathic pain.
Optimised protocol design for the screening of analgesic compounds in neuropathic pain
We have previously shown how screening experiments for neuropathic pain can be optimised taking into account parameter and model uncertainty.
Toxicological considerations of acetylcholinesterase reactivators
The more or less systematic studies on the specific activity of oximes as reactivators of acetylcholinesterase (AChE) inhibited by organophosphorus (OP) compounds...
Integrated Pharmacokinetic-Driven Approach to Screen Candidate Anticancer Drugs for Brain Tumor Chemotherapy
The goal of the study was to develop an effective screening strategy to select new agents for brain tumor chemotherapy from a series of low molecular weight anticancer...
Dynamic Change of Heme Environment in Soluble Guanylate Cyclase and Complexation of NO-Independent Drug Agents with H-NOX Domain
Soluble guanylate cyclase is a heterodimer receptor that functions in several signal transduction pathways. Conversion of guanosine 5'-triphosphate to...
Nilotinib preclinical pharmacokinetics and practical application toward clinical projections of oral absorption and systemic availability
Nilotinib is a highly potent and selective bcr-abl tyrosine kinase inhibitor used for the treatment of patients who are in the chronic and accelerated phases of...
Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling
To develop and evaluate a whole-body physiologically based pharmacokinetic (WB-PBPK) model of bisoprolol and to simulate its exposure and disposition...
Pharmacokinetics and Pharmacodynamics of Phase II Drug Metabolizing / Antioxidant Enzymes Gene Response by Anti-cancer Agent Sulforaphane in Rat Lymphocytes
This study assesses the pharmacokinetics (PK) and pharmacodynamics (PD) of Nrf2-mediated increased expression of phase II drug metabolizing enzymes (DME)...