Biopharmaceutical classification system (BCS) class IV drugs (low-solubility low-permeability) are generally poor drug candidates, yet...
5-Fluorouracil Loaded Biogenic and Albumin Capped Gold Nanoparticles Using Bacterial Enzyme—In Vitro-In Silico Gastroplus® Simulation and Prediction
The study investigated in situ biosynthesis of albumin capped 5-fluorouracil (5-FU) loaded gold nanoparticles (NPs) using bacterial extract for enhanced...
Circulating tumor DNA analysis of metastatic renal cell carcinoma
The genomic landscape of metastatic renal cell carcinoma (RCC) is not well understood, and currently available data suggest that it is functionally distinct from that of localized...
Ocular Physiologically Based Pharmacokinetic Modeling for Ointment Formulations
The purpose of this study is to show how the Ocular Compartmental Absorption & Transit (OCAT™) model in GastroPlus® can be used to characterize ocular...
Public Workshop Summary Report on Fiscal Year 2021 Generic Drug Regulatory Science Initiatives: Data Analysis and Model‐Based Bioequivalence
On May 4, 2020, the US Food and Drug Administration (FDA) hosted an online public workshop titled “FY 2020 Generic Drug Regulatory Science...
In vitro investigation of metabolic fate of α-mangostin and gartanin via skin permeation by LC-MS/MS and in silico evaluation of the metabolites by ADMET predictor™
Mangosteen, Garciniam angostana L., is a juicy fruit commonly found in Thailand.
A Novel Eutectic-Based Transdermal Delivery System for Risperidone
This paper reports for the first time the possible formation of a novel room temperature therapeutic deep eutectic solvent (THEDES)...
Novel substituted N-benzyl(oxotriazinoindole) inhibitors of aldose reductase exploiting ALR2 unoccupied interactive pocket
Recently we have developed novel oxotriazinoindole inhibitors (OTIs) of aldose reductase (ALR2), characterized by high efficacy and selectivity.
Managing the challenge of drug-induced liver injury: a roadmap for the development and deployment of preclinical predictive models
Drug-induced liver injury (DILI) is a patient-specific, temporal, multifactorial pathophysiological process that cannot yet be recapitulated in a single in vitro model.
Metabolic Profiling of Nuciferine In Vivo and In Vitro
Nuciferine (NF) is one of the main constituents of Lotus (Nelumbo nucifera) leaves which have been widely used in both food and drug formulations in China.
Solubility and Stability Enhanced Oral Formulations for the Anti-Infective Corallopyronin A
Novel-antibiotics are urgently needed to combat an increase in morbidity and mortality due to resistant bacteria.
Dose Optimization in Kidney Disease: Opportunities for PBPK Modeling and Simulation
Kidney disease affects pharmacokinetic (PK) profiles of not only renally cleared drugs but also nonrenally cleared drugs.
Model‐Informed Dose Optimization in Pregnancy
Pregnancy is associated with several physiological changes that can alter the pharmacokinetics (PK) and pharmacodynamics of drugs.
Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity
HIV-1 infection is a global epidemic whose treatment is limited majorly by viral resistance and adverse effects.
In Silico Modeling as a Tool to Predict and Characterize Plant Toxicity
One of the greatest challenges encountered during the manufacture of drugs is the high level of toxicity, which can have adverse effects on the environment, humans, plants, and animals.
Factors Affecting Successful Extrapolation of Ibuprofen Exposure from Adults to Pediatric Populations After Oral Administration of a Pediatric Aqueous Suspension
The importance of physiologically based pharmacokinetic (PBPK) model refinement with data acquired in adults using a pediatric...
Novel Synthesis and Antiviral Evaluation of New Benzothiazole-Bearing N-Sulfonamide 2-Pyridone Derivatives as USP7 Enzyme Inhibitors
In this article, a series of benzothiazole-bearing N-sulfonamide 2-pyridone derivatives were synthesized via the reaction of benzothiazole...
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
We have made available a database of over 1 billion compounds predicted to be easily synthesizable, called Synthetically Accessible Virtual Inventory (SAVI).
Mechanisms of QT prolongation by buprenorphine cannot be explained by direct hERG channel block
Buprenorphine is a μ-opioid receptor (MOR) partial agonist used to manage pain and addiction.
Artificial intelligence and automation in computer aided synthesis planning
In this perspective we deal with questions pertaining to the development of synthesis planning technologies over the course of recent years.