Cyclin dependant kinase-2 (CDK-2) is a key regulator of cell cycle progression and glycogen synthase kinase-3 (GSK3) that plays a critical role in the regulatory pathway of serine/threonine kinase, which is being targeted for the treatment of human cancer. The natural product of 1, 2 disubstituted idopyranose (C23H28O12) was isolated from the leaves of the medicinal plant, Vitex negundo to trea...

MOTIVATION ADME SARfari is a freely available web resource that enables comparative analyses of drug-disposition genes. It does so by integrating a number of publicly available data sources, which have subsequently been used to build data mining services, predictive tools and visualizations for drug metabolism researchers. The data include the interactions of small molecules with ADME (absorpti...

Absorption, distribution, metabolism, excretion and toxicity (ADME-Tox) properties should be considered to develop a new drug, because they are the main cause of failures for candidate molecules in drug design. The early evaluation of these properties durin drug design could save time and money. Physicochemical properties, tridimensional (3D) structural information, and mathematical methods can...

Objective: In silico study of chemical compounds from areca nut (Areca catechu) on GABAA receptor as anti-insomnia candidates. Methods: Prediction and molecular docking with receptors to find out which are most likely be therapy Results: Molecular AutoDock Vina ADMET prediction via PreADMET website. ADME predictions show that there is one potential compound called syringic acid has the amino re...

Diabetes mellitus is a chronic metabolism disorder characterized by hyperglycemia due to insulin deficiency or insulin resistance. Associated complications include Myocardial infarction, cardiomyopathy, retinopathy, neuropathy, nephropathy, etc. Cinnamic acid analogs (SSPC0-SSPC20) containing different amino acids were designed and docked into crystal structure of AMPK and PPARs. Among the 20 d...

Synthesis and molecular docking of pyrazole derivatives using the heterogeneous basic, CS-DAA/MgO nanocomposite.

In the current EU legislative frameworks on chemicals safety, the requirements with respect to information on general kinetic parameters (absorption, distribution, metabolism and excretion or ADME) or integrated toxicokinetic parameters (TK, i.e. plasma concentration-time curve, area under the curve etcetera) in humans and experimental animals vary widely. For agrochemicals and cosmetics, there...

Human Immunodeficiency Virus (HIV) infects human by destroying the immune system. The types of HIV strains HIV-1 and HIV-2, among being more prevalent considered deadly. Eventually either leads to disease Acquired Syndrome (AIDS). Traditional medicinal plants have a pivotal role in modern pharmacological process due their rich composition secondary metabolites with significant biological activi...