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.
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.
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...
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.
Pharmacokinetics, Pharmacodynamics, and PKPD Modeling of Curcumin in Regulating Antioxidant and Epigenetic Gene Expression in Healthy Human Volunteers
Curcumin is a major component of the spice turmeric (Curcuma longa), often used in food or as a dietary supplement. Many preclinical studies on curcumin suggest health benefits in many diseases due to its antioxidant/anti-inflammatory and epigenetic effects.
Mechanistic analysis and experimental verification of bicarbonate-controlled enteric coat dissolution: Potential in vivo implications
Enteric coatings have shown in vivo dissolution rates that are poorly predicted by traditional in vitro tests, with the in vivo dissolution being considerably slower than in vitro.
Building a Quantitative Structure-Property Relationship (QSPR) Model
Knowing the physicochemical and general biochemical properties of a compound is critical to understanding how it behaves in different biological environments and to anticipating what is likely to happen in situations where that behavior cannot be measured directly.
In silico resources to assist in the development and evaluation of physiologically-based kinetic models
Since their inception in pharmaceutical applications, physiologically-based kinetic (PBK) models are increasingly being used across a range of sectors, such as safety assessment of cosmetics, food additives, consumer goods...
Discovery and synthesis of 2-amino-1-methyl-1H-imidazol-4(5H)-ones as GPCR ligands; an approach to develop breast cancer drugs via GPCR associated PAR1 and PI3Kinase inhibition mechanism
Efforts were taken to synthesis and characterize 2-amino-1-methyl-1H-imidazole-4(5H)-one derivatives (4a-u) through a four-step reaction.
Targeting ERK1/2 protein-serine/threonine kinases in human cancers
ERK1 and ERK2 are key protein kinases that contribute to the Ras-Raf-MEK-ERK MAP kinase signalling module.
Radiosynthesis and in vivo evaluation of 11C-labeled BMS-193885 and its desmethyl analog as PET tracers for neuropeptide Y1 receptors
Neuropeptide Y (NPY) has been implicated in a wide variety of physiological processes, including feeding, learning, memory, emotion, cardiovascular homeostasis, hormone secretion, and circadian rhythms.
The DILI‐sim Initiative: Insights into Hepatotoxicity Mechanisms and Biomarker Interpretation
The drug‐induced liver injury (DILI)‐sim Initiative is a public‐private partnership involving scientists from industry, academia, and the US Food and Drug Administration (FDA).
Dissolution and Translational Modeling Strategies Toward Establishing an In Vitro-In Vivo Link-a Workshop Summary Report
This publication summarizes the proceedings of day 2 of a 3-day workshop on “Dissolution and Translational Modeling Strategies Enabling Patient-Centric Product Development."
An Integrated Analysis of Solid Form Change Impact on Solubility and Permeability: Case Study of Oral Exposure in Rats of a RORc Inhibitor
It is well acknowledged that the oral absorption of a drug can be influenced by its solubility, which is usually associated with its solid form properties.