In previously in vitro studies on different cell lines and in vivo on melanoma and 4T1 murine breast cancer and metastasis it was shown antiproliferative activity for ester derivatives of (S,S)-ethylenediamine-N,N′-di-2-(3-cyclohexyl)propanoic acid, and (S,S)-1,3-propanediamine-N,N′-di-2-(3-cyclohexyl)propanoic acid.
Androgen Receptor and PI3K Pathway Activity in Ovarian Cancer
We sought to evaluate androgen receptor (AR) and PI3K pathway activity in ovarian cancer cell lines and tissue and determine if either pathway was correlated with growth...
In Silico Prediction of Plasma Concentrations of Fluconazole Capsules with Different Dissolution Profiles and Bioequivalence Study Using Population Simulation
A biowaiver is accepted by the Brazilian Health Surveillance Agency (ANVISA) for immediate-release solid oral products containing Biopharmaceutics Classification System (BCS) class I drugs showing rapid drug dissolution.
Minor structural modifications of bisphenol A strongly affect physiological responses of HepG2 cells
Bisphenols represent a large group of structurally similar compounds.
The Discriminatory Power of the BCS-based Biowaiver: A Retrospective with Focus on Essential Medicines
This article summarizes historic developments, recent expert opinions and (currently) unresolved challenges concerning the Biopharmaceutics Classification System (BCS) based biowaiver.
Analysis of pharmacological mechanisms and targets mining of Wuzi-Yanzong-Wan for treating non-obstructive oligoasthenospermia
As a classical traditional Chinese medicine, Wuzi-Yanzong-Wan (WZYZW) has been widely applied for several centuries to treat non-obstructive oligoasthenozoospermia (NOA), although its pharmacological mechanisms remain largely unknown.
Quantitative Analysis of Tozadenant Using Liquid Chromatography-Mass Spectrometric Method in Rat Plasma and Its Human Pharmacokinetics Prediction Using Physiologically Based Pharmacokinetic Modeling
Tozadenant is one of the selective adenosine A2a receptor antagonists with a potential to be a new Parkinson’s disease (PD) therapeutic drug. In this study, a liquid chromatography-massspectrometry ...
Cu-mediated synthesis of differentially substituted diazepines as AChE inhibitors; validation through molecular docking and Lipinski’s filter to develop novel anti-neurodegenerative drugs
A highly efficient Cu-mediated route for the synthesis of fused [1,2,3]triazolo[1,4]diazepines has been developed by azidation-cyclization of 2-bromo-N-propargylamines in a one-pot fashion.
Enabling Personalized Medicine Through Pharmacokientic Modeling
Personalized medicine strives to deliver the ‘right drug’ at the ‘right dose’ at the ‘right time’ by considering the unique characteristics that define specialized populations of patients and contribute to inter-individual variability...
In silico methods for development of generic drug‐device combination orally inhaled drug products
Development of generic single‐entity drug‐device combination products for orally inhaled drug products (OIDPs) is challenging, due in part to the complex nature of device design characteristics, and to the...
Predicting pK a for Small Molecules on Public and In‐house Datasets Using Fast Prediction Methods Combined with Data Fusion
Data fusion approach was investigated in the context of pKa prediction for 391 small molecules derived from a public data source as well as for 681 compounds from an internal corporate database.
Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
Partition coefficients define how a solute is distributed between two immiscible phases at equilibrium.
In-silico and In-vitro Drug Analysis of Selected Flavonoids, Including Fusarochromanone
In recent years, there has been a shift in the pre-clinical drug discovery paradigm from a strict in-vitro process toward an in-silico based process.
Supporting systems science through in silico applications: A focus on informing metabolic mechanisms
Despite the advent of new in silico methodologies to characterize exposure and pharmacokinetic properties of environmental chemicals, numerous limitations remain in the understanding and predicting of metabolic processes.
Properties of FDA-approved small molecule protein kinase inhibitors
Because mutations, overexpression, and dysregulation of protein kinases play essential roles in the pathogenesis of many illnesses, this enzyme family has become one of the most important drug targets in the past 20 years.
Scrutinizing the interactions between bisphenol analogues and plasma proteins: Insights from biomimetic liquid chromatography, molecular docking simulations and in silico predictions
The interactions between human serum albumin (HSA) and α1- acid glycoprotein (AGP), the main plasma proteins binding drugs/xenobiotics, and some endocrine disrupting chemicals (EDCs)...
TCM-ADMEpred: A novel strategy for poly-pharmacokinetics prediction of traditional Chinese medicine based on single constituent pharmacokinetics, structural similarity, and mathematical modeling
Yuanhu Zhitong prescription (YZP) is a commonly used and relatively simple clinical herb preparation recorded in the China Pharmacopoeia.
Assessment of Biopharmaceutical Performance of Supersaturating Formulations of Carbamazepine in Rats Using Physiologically Based Pharmacokinetic Modeling
There is an overgrowing emphasis on supersaturating drug delivery systems (SDDS) with increase in number of poorly water-soluble compounds.
Determination of Dermal Pharmacokinetics by Microdialysis Sampling in Rats
The evaluation of absorption and availability at the site of action of a drug candidate is an important element of drug discovery and development, as clinical response is...
Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent
Due to the limitations of existing anti-EV71 targets, we have been eager to discover a new anti-EV71 agent based on mTOR (the mammalian target of rapamycin), which is an important target for finding antiviral agents...