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Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein...
Syntheses of Novel 4-Substituted N-(5-amino-1H- 1,2,4-triazol-3-yl)pyridine-3-sulfonamide Derivatives with Potential Antifungal Activity
Candidiasis represent a serious threat for patients with altered immune responses. Therefore, we...
Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics
Plasmepsin V is an aspartyl protease that plays a critical role in the export of proteins bearing...
Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase
Species of Aspidosperma are traditionally used to treat malaria, leishmaniasis, microbial, and...
Transport of N‐Nitrosamines through a Reverse Osmosis Membrane: Role of Molecular Size & Nitrogen Atoms
Reliable and adequate removal of small and uncharged trace organic chemicals, particularly...
Sensitive Analysis of Sialic Acid and Related Compound by Hydrophilic Interaction Liquid Chromatography Using Fluorescence Detection after Derivatization with DBD-PZ
N-Acetylneuraminic acid (NANA) has been reported to react with hydrogen peroxide in vitro to...
Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata
Dyes are widely used in various sectors and can be released into the environment where they persist...
QSARs to predict adsorption affinity of organic micropollutants for activated carbon and b-cyclodextrin polymer adsorbents
The removal of organic micropollutants (MPs) from water by means of adsorption is determined by the...
Morphing of Ibogaine: A Successful Attempt into the Search for Sigma-2 Receptor Ligands
Ibogaine is a psychoactive indole alkaloid with high affinity for several targets including the σ2...
Updates in Rhea: SPARQLing biochemical reaction data
Rhea is a comprehensive and non-redundant resource of over 11 000 expert-curated biochemical...
Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks
Present work is devoted to the purposeful search of novel promising anti-inflammatory agents among...
Interpretable correlation descriptors for quantitative structure-activity relationships
The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D...