During non-clinical and clinical development of a new molecular entity (NME), modeling and simulation (M&S) are routinely used to predict...
A next generation risk assessment case study for coumarin in cosmetic products
Next Generation Risk Assessment (NGRA) is defined as an exposure-led, hypothesis-driven risk assessment approach that...
Physiologically-based pharmacokinetic models for children: Starting to reach maturation?
Developmental changes in children can affect the disposition and clinical effects of a drug, indicating that scaling an...
Alflutinib (AST2818), primarily metabolized by CYP3A4, is a potent CYP3A4 inducer
Alflutinib (AST2818) is a third-generation epidermal growth factor receptor (EGFR) inhibitor that inhibits both EGFR-sensitive mutations and T790M mutations.
Liver toxicity of anthraquinones: A combined in vitro cytotoxicity and in silico reverse dosimetry evaluation
Anthraquinones are found in a variety of consumer products such as dietary supplements, traditional Chinese medicines, and drugs.
(Q)SAR tools for the prediction of mutagenic properties: Are they ready for application in pesticide regulation?
The assessment of human health risks resulting from the presence of metabolites in groundwater and food residues has become an important element...
In vitro evaluation of reactive nature of E- and Z-guggulsterones and their metabolites in human liver microsomes using UHPLC-Orbitrap mass spectrometer
Guggulipid is known to be useful for hypercholesterolemia, arthritis, acne, and obesity.
Forced degradation studies of norepinephrine and epinephrine from dental anesthetics: Development of stability‐indicating HPLC method and in silico toxicity evaluation
Injectable solutions containing epinephrine (EPI) and norepinephrine (NE) are not stable, and their degradation is...
Putting deep learning in perspective for pest management scientists
‘Deep learning’ is causing rapid technological changes in many fields of science, and conjectures about its potential for...
In vitro – In vivo correlation in the development of oral drug formulation: A screenshot of the last two decades
In vitro – in vivo correlation (IVIVC) allows prediction of the in vivo performance of a pharmaceutical product based on its in vitro...
Ensemble modeling highlights importance of understanding parasite-host behavior in preclinical antimalarial drug development
Emerging drug resistance and high-attrition rates in early and late stage drug development necessitate accelerated development of antimalarial compounds.
Understanding the Oral Absorption of Irbesartan Using Biorelevant Dissolution Testing and PBPK Modeling
Poorly soluble weak bases form a significant proportion of the drugs available in the market thereby making it imperative to...
Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer’s Disease
Imidazoline I2 receptors (I2-IR), widely distributed in the CNS and altered in patients that suffer from neurodegenerative disorders ...
Simulation of the Pharmacokinetics of Oseltamivir and Its Active Metabolite in Normal Populations and Patients with Hepatic Cirrhosis Using Physiologically Based Pharmacokinetic Modeling
Oseltamivir is a neuraminidase inhibitor widely used to treat and prevent influenza A and B infections, although its safety and pharmacokinetics have not been evaluated in patients with severe hepatic impairment.
Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies
Methionine Aminopeptidases MetAPs are divalent-cofactor dependent enzymes that are responsible for the cleavage of the initiator...
In Vitro, In Silico, and In Vivo Assessments of Pharmacokinetic Properties of ZM241385
Parkinson's disease is one of the most common neurodegenerative diseases. Adenosine regulates the response to other neurotransmitters in the brain regions related to motor function.
Molecular docking and in-silico study of natural antagonists of ERalpha receptor: Potential candidates against breast cancer
Breast cancer is affecting the women in both developing and non-developing countries in a dangerous ratio. Estrogen receptor...
Design, synthesis, and biological evaluation of novel 4H-chromen-4-one derivatives as antituberculosis agents against multidrug-resistant tuberculosis
A series of 4H-chromen-4-one derivatives obtained by scaffold morphing of the benzofuran compound, TAM16...
User guide for the discovery of potential drugs via protein structure prediction and ligand docking simulation
Due to accumulating protein structure information and advances in computational methodologies, it has now become possible...
The role of small molecule Flt3 receptor protein-tyrosine kinase inhibitors in the treatment of Flt3-positive acute myelogenous leukemias
Flt3 is expressed by early myeloid and lymphoid progenitor cells and it regulates the proliferation and differentiation of hematopoietic cells.