No population pharmacokinetic studies of high‐dose methotrexate (HDMTX) have been conducted in infants with brain tumours, which are a vulnerable population.
Population pharmacokinetics of orally administrated bromopride: Focus on the absorption process
Bromopride is a prokinetic and antiemetic drug used to treat nausea and vomiting.
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
The acid–base dissociation constant, pKa, is a key parameter to define the ionization state of a compound and directly affects its biopharmaceutical profile.
2D QSAR, ADMET prediction and multiple receptor molecular docking strategy in bioactive compounds of Gracilaria corticata against Plasmodium falciparum
Delivering a safer drug is a challenge for medicinal chemistry.
Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with In Vivo Anti-Tumor Activity
We report the discovery of a potent and isozyme-selective MTHFD2 inhibitor, DS18561882 (2).
Utilization of In Vitro, In Vivo and In Silico Tools to Evaluate the pH-Dependent Absorption of a BCS Class II Compound and Identify a pH-Effect Mitigating Strategy
To describe a stepwise approach to evaluate the pH effect for a weakly basic drug by in vitro, in vivo and in silico techniques and identify a viable mitigation strategy that addresses the risk.
Combinatorial Designing of Novel Lead Molecules Towards the Putative Drug Targets of Extreme Drug-Resistant Mycobacterium tuberculosis: A Future Insight for Molecular Medicine
Mycobacterium tuberculosis (Mtb) is one of the notorious pathogens which has led to high mortality rates and demonstrated extreme drug resistance (XDR) to most of the conventional drugs and become a potential threat to public health worldwide.
New approaches to the synthesis of benzo[h]pyrroloisoquinoline derivatives
An effective strategy for the synthesis of benzo[h]pyrrolo[2,1-a]isoquinoline derivatives has been developed.
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.
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.
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.
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.
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 ...