A5058768275- Synthesis and biological activity
- Computational Drug Discovery Methods
- Chemistry and Chemical Engineering
- Ionic liquids properties and applications
- Enzyme function and inhibition
- Electrochemical Analysis and Applications
- Chemical Synthesis and Analysis
Institute of Bioorganic Chemistry and Petrochemistry V.P. Kukhar
2023-2024
Evaluation of undecylenic acid (UA) and its tertiary amide N,N-dibutylundecenamide (DBUA) activity in vitro against the standard antibiotic-resistant Escherichia coli Staphylococcus aureus strains was carried out. The antibacterial potential at 2.5 5.0 μM concentration both gram-positive bacteria (S. aureus) gram-negative (E. coli) cultures confirmed by monitoring diameter bacterial growth inhibition zones. docking study identified methionine aminopeptidase (MAP) as most energy-favorable...
Here we describe machine learning studies, molecular docking, synthesis, and toxicity evaluation of several ionic liquids (IL) against different species. Predictive models were developed using the Online Chemical Modeling Environment (OCHEM). Data on compound aquatic collected from publications uploaded to OCHEM database. The predictive ability was tested by cross-validation, giving a coefficient determination q2 = 0.77-0.81. applied screen virtual chemical library for number ILs in Danio...