In this study, substituted indoline‐based dihydroxy‐carbamides (5a–i) were synthesized and evaluated as the cyclooxygenase‐2 (COX‐2) inhibitors to testify their inflammatory regulations through COX‐2 inhibition.
Does GastroPlus Support Similarity and Dissimilarity Factors of in vitro-in vivo Prediction in Biowaiver Studies? A Lower Strength Amlodipine As a Model Drug
Many generic pharmaceutical products are currently available on the market place worldwide.
β-CD-Catalyzed Multicomponent Domino Reaction: Synthesis, Characterization, in silico Molecular Docking and Biological Evaluation of pyrano[2,3-d]-pyrimidinone Derivatives
Simple and green synthetic procedures constitute an important goal in organic synthesis. The combination of multicomponent reactions (MCRs) and unconventional solvents has become a new research…
State-of-the-Art Review on Physiologically Based Pharmacokinetic Modeling in Pediatric Drug Development
Physiologically based pharmacokinetic modeling and simulation is an important tool for predicting the pharmacokinetics, pharmacodynamics, and safety of drugs in pediatrics.
Frangulosid as a Novel Hepatitis B Virus DNA Polymerase Inhibitor: A Virtual Screening Study
Hepatitis B virus (HBV) infects more than 400 million humans Worldwide. Currently, development of new anti-HBV agents is focused on inhibiting of HBV DNA polymerase activity. The natural components of…
Development of Positron Emission Tomography Radiotracers for the GABA Transporter 1
in vivo positron emission tomography (PET) imaging of the γ-aminobutyric acid (GABA) receptor complex has been accomplished using radiolabeled benzodiazepine derivatives, but development of specific…
Predicting mammalian metabolism and toxicity of pesticides in silico
Pesticides must be effective to be commercially viable but they must also be reasonably safe for those who manufacture them, apply them, or consume the food they are used to produce.
Microarray Plate Method for Estimation of Precipitation Kinetics of Celecoxib under Biorelevant Conditions and Precipitate Characterization.
Study methodologies of supersaturated state are fast developing as pharmaceutical industry is adopting supersaturating drug delivery systems (SDDS) to overcome the solubility issue of drugs.
Automated techniques in pKa determination: Low, medium and high-throughput screening methods
Drug discovery programs that generate hundreds of new molecular entities need efficient methodologies for physicochemical profiling.
The OECD Principles for (Q)SAR Models in the Context of Knowledge Discovery in Databases (KDD)
The steps followed in the knowledge discovery in databases (KDD) process are well documented and are widely used in different areas where exploration of data is used for decision making. In turn, while…
In vitro/in silico approach in the development of simvastatin-loaded self-microemulsifying drug delivery systems.
The aims of this study were to formulate simvastatin (SV)-loaded self-microemulsifying drug delivery systems (SMEDDS), and explore the potential of these drug delivery systems to improve...
Exposure-safety and efficacy response relationships and population pharmacokinetics of eslicarbazepine acetate
Eslicarbazepine acetate (ESL) is a once-daily (QD) oral antiepileptic drug (AED) for focal-onset seizures (FOS).
Pharmacokinetics and interspecies scaling of a novel, orally-bioavailable anti-cancer drug, SHetA2
SHetA2 is a small molecule drug with promising cancer prevention and therapeutic activity and a high preclinical safety profile. The study objectives were to perform interspecies scaling and...
Dissolution and Translational Modeling Strategies Enabling Patient-Centric Drug Product Development: the M-CERSI Workshop Summary Report
On May 15th–17th, 2017, the US FDA and the International Consortium for Innovation and Quality in Pharmaceutical Development (IQ) held a workshop at the University of Maryland’s Center of Excellence...
A strategy for early risk predictions of clinical drug-drug interactions involving the GastroPlusTM DDI module for time-dependent CYP inhibitors
A set of reference compounds for time-dependent inhibition (TDI) of cytochrome P450 with available literature data for kinact and KI was used to predict clinical implications using the GastroPlusTM software.
A Survey of the Regulatory Requirements for BCS-Based Biowaivers for Solid Oral Dosage Forms by Participating Regulators and Organisations of the International Generic Drug Regulators Programme
The Biopharmaceutics Classification System (BCS) based biowaiver is a scientific model which enables the substitution of in vivo bioequivalence studies with in vitro data as evidence of therapeutic equivalence subject to certain conditions.
Experimental versus theoretical log D7.4, pKa and plasma protein binding values for benzodiazepines appearing as new psychoactive substances
The misuse of benzodiazepines as new psychoactive substances is an increasing problem around the world. Basic physicochemical and pharmacokinetic data is required on these substances to interpret and predict their effects upon humans.
In silico prediction coupled with in vitro experiments and absorption modeling to study the inclusion complex of telmisartan with modified beta-cyclodextrin
Telmisartan (TEL) is a poorly bioavailable antihypertensive drug candidate owing to its low solubility in all the biofluids.
An Introduction to DILIsym® Software, a Mechanistic Mathematical Representation of Drug-Induced Liver Injury
Drug-induced liver injury (DILI) is one of the primary reasons why a new drug candidate may fail during development.
In Vitro, in Silico, and in Vivo Assessments of Intestinal Precipitation and Its Impact on Bioavailability of a BCS Class 2 Basic Compound
In this study, a multipronged approach of in vitro experiments, in silico simulations, and in vivostudies was developed to evaluate the dissolution, supersaturation, precipitation, and...