An effective strategy for the synthesis of benzo[h]pyrrolo[2,1-a]isoquinoline derivatives has been developed.
Simulations Plus Announces Quarterly Cash Dividend of $0.06 per Share
Simulations Plus Announces Quarterly Cash Dividend of $0.06 per Share
Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context
We report predictive models of acute oral systemic toxicity representing a follow-up of our previous work in the framework of the NICEATM project.
A path to next-generation reproducibility in cheminformatics
Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.”
Discovery and structure–activity relationship of plastoquinone analogs as anticancer agents against chronic myelogenous leukemia cells
Two series of amino‐1,4‐benzoquinones (AQ1–18) based on the structural analogs of plastoquinones were synthesized and the structure–activity relationship against chronic myelogenous leukemia activity was examined.
Feature of the week #66: Interpreting the PD versus PK plot – the example of hysteresis
When several types of observations are recorded in the data set, Datxplore allows to plot one type versus another one.
Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1
Genetic variants in the hepatic uptake transporter OCT1, observed in 9% of Europeans and white Americans, are known to affect pharmacokinetics and efficacy of tramadol, morphine, and codeine.
Synthesis, biological evaluation and molecular docking studies of new amides of 4-bromothiocolchicine as anticancer agents
Colchicine is the major alkaloid isolated from the plant Colchicum autumnale, which shows strong therapeutic effects towards different types of cancer.
Stability behaviour of antiretroviral drugs and their combinations. 11: Characterization of interaction products of zidovudine and efavirenz, and evaluation of their anti HIV-1 activity, and physiochemical and ADMET properties
Zidovudine (ZDV) and efavirenz (EFV), which belong to two separate classes of antiretroviral drugs, viz., NRTI and NNRTI, respectively, were subjected to different stability test conditions alone and in solid mixtures to evaluate possibility of interaction among them.
Feature of the week #65: Time-to-event modeling with Monolix
Monolix uses a parametric approach to model time-to-event data, via the definition of a hazard function.
Brain Targeting of Acyl-CoA:Cholesterol O-Acyltransferase-1 Inhibitor K-604 via the Intranasal Route Using a Hydroxycarboxylic Acid Solution
An acyl-CoA:cholesterol O-acyltransferase-1 (ACAT-1/SOAT-1) inhibitor, K-604 is a promising drug candidate for the treatment of Alzheimer’s disease and glioblastoma; however, it exhibits poor solubility in neutral water and low permeability across the blood–brain barrier.
Simulations Plus Announces Leadership Changes at Cognigen
Jill Fiedler-Kelly named President along with other promotions and key additions
A Cell-Free Approach Based on Phospholipid Characterization for Determination of the Cell Specific Unbound Drug Fraction (fu,cell)
Drug discovery is a rigorous process that can cost up to 3 billion dollars and takes more than 10 years to bring new therapeutics from bench to bedside.
Feature of the week #64: Inter-occasion variability in Monolix
Mixed effects models can take into account several levels of variability.
Development of liquid chromatography tandem mass spectrometry method to quantify cyclobutane pyrimidine dimer photolyase activity by detection of 15mer oligonucleotide as reaction product
Ultraviolet radiation from sunlight causes DNA damage in skin cells by formation of photoproducts, mainly cyclobutane pyrimidine dimers (CPD), which are reverted by exogenous CPD-photolyase, preventing photoaging and skin cancer.
A New Method for Classification of Salts and Cocrystals Using Solid-State UV Spectrophotometry
Salt and cocrystal formulations are widely used as techniques to improve physicochemical properties of compounds.
A novel five‐step synthetic route to 1,3,4‐oxadiazole derivatives with potent α‐glucosidase inhibitory potential and their in silico studies
A series of new N‐aryl/aralkyl derivatives of 2‐methyl‐2‐{5‐(4‐chlorophenyl)‐1,3,4‐oxadiazole‐2ylthiol}acetamide were synthesized by successive conversions of ...
In vitro and in silico determination of glutaminyl cyclase inhibitors
Alzheimer's disease (AD) is the most common form of neurodegenerative disease currently.
Changes in murine respiratory dynamics induced by aerosolized carfentanil inhalation: efficacy of naloxone and naltrexone
Carfentanil (CRF) is an extremely potent opioid capable of inducing fatal respiratory depression.
Utilizing the Combination of Binding Kinetics and Micro-Pharmacokinetics Link in Vitro α-Glucosidase Inhibition to in Vivo Target Occupancy
Many compounds with good inhibitory activity (i.e., high affinity) within in vitro experiments failed in vivo studies due to a lack of efficacy from limited target occupancy (TO) in the drug discovery process.