The mechanistic target of rapamycin complex (mTORC1) is a signaling hub on the lysosome surface, responding to lysosomal amino acids.
Simulations Plus Sets Date for 2nd Quarter 2019 Earnings Release and Conference Call
Conference Call to be on Tuesday, April 9, 2019, at 4:15 PM ET
Marijuana use by patients with multiple sclerosis
With social attitudes about marijuana changing and patients sometimes seeking nonmainstream treatment options...
Cytotoxic activity and physicochemical properties of Gendarusin A-E compounds on estrogen alfa receptors (2jf9)
Estrogen Alfa (ERα) is a receptor used as the main marker to identify the presence of tumors in the breast.compounds Gendarusin A-E have anticancer activity ...
Modeling Biology
John DiBella sells software that conducts computer simulations of a drug's reactions inside the body.
3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition
Flavones are known as an inhibitor of tankyrase, a potential drug target of cancer. We here expedited the use of different computational approaches and presented a fast, easy, cost-effective and high throughput...
In Silico Identification of Physicochemical and Pharmacokinetic Properties of Vitamin D3 and Its Derivatives
Vitamin D3 is an endogenous substance either biosynthesized in humans or absorbed from diet and health supplements.
Validating property and metabolite predictions for some novel antimalarial compounds
Metabolite Assignment Considerations & Caveats: One compound can (and often does) give rise to two or more mass spectral (MS) peaks - but there should only be one HPLC peak per compound...
Species differences in metabolism of a new antiepileptic drug candidate, DSP‐0565 [2‐(2’‐fluoro[1,1’‐biphenyl]‐2‐yl)acetamide]
The metabolism and pharmacokinetics of DSP‐0565 [2‐(2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetamide], an antiepileptic drug candidate, was investigated in rats, dogs, and humans. In human hepatocytes, [14C]DSP‐0565 was primarily metabolized via amide bond hydrolysis to (2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetic acid (M8), while in rat and dog hepatocytes...
Cardiac glycoside Cerberin exerts anticancer activity through PI3K/AKT/mTOR signal transduction inhibition
Natural products possess a significant role in anticancer therapy and many currently-used anticancer drugs are of natural origin.
Clarity in Reporting Parameter Variance Needed to Improve Use of Published Models for Simulation Applications
Since published pharmacokinetic and pharmacodynamic models are often used by others for the purpose of simulations, enhanced clarity in reporting and clear statements regarding assumptions will improve the reproducibility of...
ADMET Predictor® 9.5 Webinar
Significant enhancements have been made throughout both ADMET Predictor and MedChem Designer™.
Prediction of ticagrelor and its active metabolite in liver cirrhosis populations using a physiologically based pharmacokinetic model involving pharmacodynamics
Ticagrelor, a P2Y12 receptor antagonist, has been highly recommended for use in acute coronary syndrome (ACS).
Evaluation of Food Effect on the Oral Absorption of Clarithromycin from Immediate Release Tablet using Physiological Modelling
The aim of the present study was to investigate the influence of food on the oral absorption of Clarithromycin by evaluating the effect of media parameters such as; pH, bile secretions and food composition on...
A physiologically based pharmacokinetic (PBPK) modeling of amlodipine: High enterocyte binding, not enterohepatic circulation, is responsible for the long Tmax
Amlodipine is a second generation calcium channel blocker that has been widely used in the therapy of hypertension and angina pectoris.
In Silico Screening to Identify Inhibitors of Growth Factor Receptor 2–Focal Adhesion Kinase Interaction for Therapeutic Treatment of Pathological Cardiac Hypertrophy
The focal adhesion kinase–growth factor receptor 2 (FAK–Grb2) protein–protein interaction is implicated in pathogenesis of stress-induced cardiac hypertrophy.
A Simulation and Estimation Platform for Malaria Model Evaluation
Accelerating clinical development of new compounds demands efficient systems for evaluation and interpretation of trial results. Systematizing trial evaluation methods yields efficiency and confidence in results.
Developing PBPK for Ocular Delivery
Cooperation grant with the FDA (2014‐2019) a 4‐year funded collaborative project with the FDA Office of Generic Drugs on the development of mechanistic models for ocular delivery
Proprietary modeling platforms to support regulatory interactions: A vendor’s perspective
Proprietary modeling platforms are driving the vast majority of internal R&D activities at companies.