The Pulmonary Compartmental Absorption & Transit (PCAT™) model represents the lung/nose as a collection of the following...
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...
June 2020 News/Events
STARTING NEXT WEEK! Featured Seminar Series: GastroPlus® Additional Dosage Routes
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,
Simulations Plus Receives New Grant Award from the FDA
Novel PBPK/PD modeling strategies for ophthalmic drug products will inform regulatory decision-making
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...
Simulations Plus to Present at 17th Annual Craig-Hallum Institutional Investor Conference
Simulations Plus to Present at 17th Annual Craig-Hallum Institutional Investor Conference
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...
In Vitro Dissolution Profiles Similarity Assessment in Support of Drug Product Quality: What, How, When—Workshop Summary Report
The pharmaceutical industry and regulatory agencies rely on dissolution similarity testing to make critical product performance decisions as part of drug product life cycle management.
Biopharmaceutic In Vitro In Vivo Extrapolation (IVIV_E) Informed Physiologically-Based Pharmacokinetic Model of Ritonavir Norvir Tablet Absorption in Humans Under Fasted and Fed State Conditions
Ritonavir is a well-known CYP3A4 and CYP2D6 enzyme inhibitor, frequently used to assess the drug–drug interaction (DDI) liability of susceptible drugs.
Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors
Human immunodeficiency virus type 1 (HIV-1) is a public health problem that affects over 38 million people worldwide.
Feature of the week #90: Calculating the NADIR or the Cmax in the structural model
The maximum or minimum of any ODE variable can be calculated directly in the structural model.
Simulations Plus to Present at 15th Annual Needham Virtual Technology & Media Conference
Simulations Plus, Inc. (Nasdaq: SLP), the premier provider of simulation and modeling software and consulting services for pharmaceutical discovery...
May 2020 GastroPlus Newsletter
We have all enjoyed the new atmosphere of children, dogs and technical difficulties with our computers. Hopefully, we will return to a less worrisome world shortly.
An interim internal Threshold of Toxicologic Concern (iTTC) for chemicals in consumer products, with support from an automated assessment of ToxCast™ dose response data
Additional non-animal methods are urgently needed to meet regulatory and animal welfare goals.
Cyto-genotoxic effects of Pinoxaden on Allium cepa L. roots
Pinoxaden is the one of the acetyl-CoA carboxylases (ACCase) inhibiting herbicides and used for controlling grass weeds.
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
The drug discovery process typically involves target identification and design of suitable drug molecules against these targets.
Schiff bases of 4-Phenyl-2-Aminothiazoles as hits to new antischistosomals: Synthesis, in vitro, in vivo and in silico studies
The treatment of schistosomiasis is based on a single drug, the praziquantel (PZQ), an oral bioavailable and efficient agent which causes minimal side effects.