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Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway
Thebaine 6-O-demethylase (T6ODM) from Papaver somniferum (opium poppy), which belongs to the...
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...
Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS)...
Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus
Zika flavivirus infection during pregnancy appears to produce higher risk of microcephaly, and also...
Removal of polar organic micropollutants by pilot-scale reverse osmosis drinking water treatment
The robustness of reverse osmosis (RO) against polar organic micropollutants (MPs) was investigated...
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...
Structural and Thermodynamic Basis of (+)-α-Pinene Binding to Human Cytochrome P450 2B6
Despite recent advances in atomic-level understanding of drug and inhibitor interactions with human...
Acemetacin–phosphatidylcholine interactions are determined by the drug ionization state
Gastrointestinal (GI) toxicity is a major drawback of the chronic use of nonsteroidal...
Interpretable correlation descriptors for quantitative structure-activity relationships
The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D...
Antibacterial prenylated stilbenoids from peanut (Arachis hypogaea)
Stilbenoids are a class of secondary metabolites with a stilbene backbone that can be produced by...