This paper presents a rational workflow for developing enabling formulations, such as amorphous solid dispersions, via hot-melt...
DILIsym: Quantitative systems toxicology impacting drug development
DILIsym®, a quantitative systems toxicology model developed over the last decade by the drug-induced liver injury (DILI)-sim Initiative, has provided novel...
Application of the Gastrointestinal Simulator (GIS) Coupled with In Silico Modeling to Measure the Impact of Coca-Cola® on the Luminal and Systemic Behavior of Loratadine (BCS Class 2b)
In the present work, we explored if Coca-Cola® had a beneficial impact on the systemic outcome of the weakly basic drug loratadine...
The AHR1-ARNT1 dimerization pair is a major regulator of the response to natural ligands, but not to TCDD, in the chicken
The activation of the aryl hydrocarbon receptor (AHR) occurs through the binding of dioxin-like compounds (DLCs) or natural ligands.
The application of machine learning techniques to innovative antibacterial discovery and development
After the initial wave of antibiotic discovery, few novel classes of antibiotics have emerged, with the latest dating back to the 1980’s.
Development and evaluation of a high throughput inhalation model for organic chemicals
Currently it is difficult to prospectively estimate human toxicokinetics (particularly for novel chemicals) in a high-throughput manner.
Computational Approaches in Drug Designing and Their Applications
Computational approaches have tremendous potential to speed up the process of drug discovery.
Predicted effect of ticagrelor on the pharmacokinetics of dabigatran etexilate using physiologically based pharmacokinetic modeling
Dabigatran etexilate (DABE) is a direct oral anticoagulant (DOAC) and may be combined with ticagrelor, a P2Y12 inhibitor...
In Vitro and In Vivo Efficacy of AZD3965 and Alpha-Cyano-4-Hydroxycinnamic Acid in the Murine 4T1 Breast Tumor Model
Monocarboxylate transporter 1 (MCT1) represents a potential therapeutic target in cancer.
Quantitative structure–activity relationships of xanthen-3-one and xanthen-1,8-dione derivatives and design of new compounds with enhanced antiproliferative activity on HeLa cervical cancer cells
Xanthene derivatives have become a group of molecules of great importance in discovering of new anticancer drugs.
A Baseline Analysis of Regulatory Review Timelines for ANVISA: 2013-2016
Background: The Brazilian health regulatory agency (Agência Nacional de Vigilância Sanitária, ANVISA) has embarked on transformational initiatives to fulfill its mandate to...
Biological Activity of Halogen-Containing Derivatives of N-Substituted Quinone Imines
The different halogen-containing derivatives of N-substituted quinone imines have been synthesized by the halogenation and...
Vesicular elastic liposomes for transdermal delivery of rifampicin: In-vitro, in-vivo and in silico GastroPlus™ prediction studies
This study investigated enhanced bioavailability and sustained delivery of transdermally delivered rifampicin (RIF) in elastic liposomes...
Cerebrospinal fluid penetration of targeted therapeutics in pediatric brain tumor patients
Treatment with small-molecule inhibitors, guided by precision medicine has improved patient outcomes in multiple cancer types.
Molecular Docking analysis of the TNIK Receptor protein with a potential Inhibitor from the NPACT database
It is of interest to design and develop efficient inhibitors to the TNIK protein target in Wnt signaling pathways...
Intrinsic Dissolution Rate Profiling of Poorly Water-Soluble Compounds in Biorelevant Dissolution Media
The intrinsic dissolution rate (IDR) of active pharmaceutical ingredients (API) is a key property that aids in early drug development,
Discovery of 2-aryl and 2-pyridinylbenzothiazoles endowed with antimicrobial and aryl hydrocarbon receptor agonistic activities
Benzothiazole is a privileged scaffold in medicinal chemistry present in diverse bioactive compounds with multiple pharmacological applications such as,,,
Physiologically Based Absorption Modelling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Entrectinib
Entrectinib is a potent and selective tyrosine kinase inhibitor (TKI) of TRKA/B/C, ROS1, and ALK with both systemic...
Molecular docking and dynamics simulations studies of OmpATb identifies four potential novel natural product-derived anti-Mycobacterium tuberculosis compounds
The outer membrane protein A (OmpATb) of Mycobacterium tuberculosis is a virulence factor that neutralizes the host pH to impede...
Advanced analytical techniques based on high-resolution mass spectrometry for the detection of micropollutants and their toxicity in aquatic environments
An abundance of micropollutants (MPs) in treated wastewater (WW) and occasionally even in drinking water represents a global threat from...