Replacement of hydrogen with fluorine within three pairs of structurally similar small molecule inhibitors of heat shock protein 90 (HSP90) resulted in differences in inhibition constants (K(i)) in vitro as well...
In silico modeling to predict drug-induced phospholipidosis
Drug-induced phospholipidosis (DIPL) is a preclinical finding during pharmaceutical drug development that has implications on the course of drug development and regulatory safety review.
Single-Dose Safety, Tolerability, and Pharmacokinetics of the Antibiotic GSK1322322, a Novel Peptide Deformylase Inhibitor
GSK1322322 is a potent inhibitor of peptide deformylase, an essential bacterial enzyme required for protein maturation. GSK1322322 is active against community-acquired skin and respiratory...
Interaction of Silymarin Flavonolignans with Organic Anion-Transporting Polypeptides
Organic anion-transporting polypeptides (OATPs) are multispecific transporters mediating the uptake of endogenous compounds and xenobiotics in tissues that are important for drug...
Clinical Pharmacokinetics of Buffered Propranolol Sublingual Tablet (Promptol™)—Application of a New “Physiologically Based” Model to Assess Absorption and Disposition
Sublingual administration of certain buffered propranolol may improve the rate and extent of absorption compared to oral administration.
Docking and in silico ADMET studies of noraristeromycin, curcumin and its derivatives with Plasmodium falciparum SAH hydrolase: A molecular drug target against malaria
The Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase (pfSAHH) enzyme has been considered as a potential chemotherapeutic target against malaria due to the amino acid differences...
Interactions of laulimalide, peloruside, and their derivatives with the isoforms of ß-tubulin
Interactions of laulimalide, peloruside, and their derivatives with the isoforms of β-tubulin.
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...
In vitro to in vivo extrapolation and physiologically based modeling of cytochrome P450 mediated metabolism in beagle dog gut wall and liver
The beagle dog is a widely used in vivo model to guide clinical formulation development and to explore the potential for food effects.
Mechanistic Investigation of Negative Food Effect for BCS Class III Compounds in Solid Dosage Forms
Much interest has been expressed in this work on the role of water diffusivity in the release media as a new parameter for predicting drug release.
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.