MITOsym, a new mathematical model of hepatocellular respiration and bioenergetics, has been developed in partnership with the DILIsym® model with the purpose of translating in vitro compound screening data...
Predicting pharmacokinetics of anti-cancer drug, famitinib in human using physiologically based pharmacokinetic model
This study is to establish physiologically based pharmacokinetic (PBPK) models of famitinib in rat and monkey, and then to predict the pharmacokinetics and tissue distribution of famitinib in human based on the PBPK models.
Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein
P-glycoprotein (P-gp/ABCB1) and breast cancer resistance protein (BCRP/ABCG2) are two members of the adenosine triphosphate (ATP) binding cassette (ABC) family of transporters which...
Novel Orally Swallowable IntelliCap(®) Device to Quantify Regional Drug Absorption in Human GI Tract Using Diltiazem as Model Drug
Typically, colonic absorption of a drug is mandatory for a sustained release formulation to hold the drug's plasma level for more than 12 or 24 h above the minimum therapeutic plasma concentration (efficacy).
Improvement of trospium-specific absorption models for fasted and fed states in humans
The purpose of this study was to mechanistically interpret the oral absorption pattern of trospium in fasted and fed states by means of gastrointestinal simulation technology.
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology to Improve in silico pKa Prediction
In a unique collaboration between a software company and a pharmaceutical company, we were able to develop a new in silico pKa prediction tool with outstanding prediction quality.
A combination of pharmacophore modeling, molecular docking, and virtual screening for P2Y12 receptor antagonists from Chinese herbs
P2Y12, a member of the G-protein-coupled receptors, is associated with abnormal platelet aggregation, a condition that contributes to thrombus formation.
Prediction and Comparison of Drug likeliness properties of Primaquine and its structural analogues using In-Silico ADME and Toxicity Prediction Tools
Five primaquine (PQ) analogues have been isolated by peroxydisulfate oxidation and were tested for antimalarial activity against Plasmodium yoelli infected mice.
Three-Dimensional Quantitative Structure-Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis
The pregnane X receptor [PXR (NR1I2)] induces the expression of xenobiotic metabolic genes and transporter genes. In this study, we aimed to establish a computational method for...
Exploring BSEP inhibition-mediated toxicity with a mechanistic model of drug-induced liver injury
Inhibition of the bile salt export pump (BSEP) has been linked to incidence of drug-induced liver injury (DILI), presumably by the accumulation of toxic bile acids in the liver.
BU08073 a Buprenorphine Analog with Partial Agonist Activity at mu Receptors in vitro but Long-Lasting Opioid Antagonist Activity in vivo in Mice
Buprenorphine is a potent analgesic with high affinity at μ, δ and κ and moderate affinity at nociceptin opioid (NOP) receptors.
Evaluation of a Three Compartment In Vitro Gastrointestinal Simulator Dissolution Apparatus to Predict In Vivo Dissolution
In vitro dissolution tests are performed for new formulations to evaluate in vivo performance, which is affected by the change of gastrointestinal (GI) physiology, in the GI tract.
Elucidation of Arctigenin Pharmacokinetics After Intravenous and Oral Administrations in Rats: Integration of In Vitro and In Vivo Findings via Semi-mechanistic Pharmacokinetic Modeling
Although arctigenin (AR) has attracted substantial research interests due to its promising and diverse therapeutic effects, studies regarding its biotransformation were limited.
Preparation and Evaluation of High Dispersion Stable Nanocrystal Formulation of Poorly Water-Soluble Compounds by Using Povacoat
In this study, we reported the application of Povacoat®, a hydrophilic polyvinylalcohol copolymer, as a dispersion stabilizer of nanoparticles of poorly water-soluble compounds.
A new in vitro system for evaluation of passive intestinal drug absorption: Establishment of a double artificial membrane permeation assay
The aim of this present study was to establish a new in vitro assay, double artificial membrane permeation assay (DAMPA), to evaluate the human intestinal permeability of drugs.
The Poorly Membrane Permeable Antipsychotic Drugs Amisulpride and Sulpiride Are Substrates of the Organic Cation Transporters from the SLC22 Family
Variations in influx transport at the blood-brain barrier might affect the concentration of psychotropic drugs at their site of action and as a consequence might alter therapy response.
Systems pharmacology modeling predicts delayed presentation and species differences in bile acid-mediated troglitazone hepatotoxicity.
Troglitazone (TGZ) causes delayed, life-threatening drug-induced liver injury in some patients but was not hepatotoxic in rats.
Experimental and Computational Prediction of Glass Transition Temperature of Drugs
Glass transition temperature (Tg) is an important inherent property of an amorphous solid material which is usually determined experimentally.
Formulation of the Microbicide INP0341 for In Vivo Protection against a Vaginal Challenge by Chlamydia trachomatis
The salicylidene acylhydrazide (SA) compounds have exhibited promising microbicidal properties.
Improving genetic programming for the prediction of pharmacokinetic parameters
The prediction of pharmacokinetic parameters is a crucial phase of the drug discovery process, and the automatization of this task is a hot topic in computational bio-medicine.