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In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs
To discover new inhibitors against the human colon carcinoma HCT116 cell line, two quantitative...
Bitter and sweet tasting molecules: It's complicated
“Bitter” and “sweet” are frequently framed in opposition, both functionally and metaphorically, in...
Metagenomic discovery of a novel transaminase for valorization of monoaromatic compounds
The profitability of next-generation biorefineries is acutely contingent on the discovery and...
A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy
The risk of methicillin-resistant Staphylococcus aureus (MRSA) infection is increasing in both the...
Screening of Pesticide and Biocide Patterns As Risk Drivers in Sediments of Major European River Mouths: Ubiquitous or River Basin-Specific Contamination?
Pesticides and biocides (PaB) are ubiquitously present in aquatic ecosystems due to their...
Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond
MOTIVATION: The metabolites of exogenous and endogenous compounds play a pivotal role in the domain...
Far-Red and Near-Infrared Seminaphthofluorophores for Targeted Pancreatic Cancer Imaging
Molecular probes that selectively highlight pancreatic cancer (PC) tissue have the potential to...
Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method
Reaction-equilibrium constants determine the metabolite concentrations necessary to drive flux...
A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation
Ethionamide (ETH) is one of the most widely used second-line chemotherapeutic drugs for the...
Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood–Brain Barrier Penetration
A new series of 3-hydroxy-2-pyridine aldoxime compounds have been designed, synthesised and tested...
Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling
The construction of tunnels and rocks with mechanized drills produces several tons of rocky debris...