In silico evaluation of Tetrahymena pyriformis toxicity for two series of novel succinimide derivatives
An important issue in environmental protection is risk assessment of pollutants and hazardous chemicals including pharmaceuticals. Tetrahymena species are model organism in toxicological assessment of xenobiotics extensively used in various toxicological and environmental studies. Quantitative struc...
Elmentve itt :
| Szerzők: | |
|---|---|
| Testületi szerző: | |
| Dokumentumtípus: | Könyv része |
| Megjelent: |
University of Szeged
Szeged
2024
|
| Sorozat: | Proceedings of the International Symposium on Analytical and Environmental Problems
30 |
| Kulcsszavak: | Gyógyszerkémia |
| Tárgyszavak: | |
| Online Access: | http://acta.bibl.u-szeged.hu/85695 |
| Tartalmi kivonat: | An important issue in environmental protection is risk assessment of pollutants and hazardous chemicals including pharmaceuticals. Tetrahymena species are model organism in toxicological assessment of xenobiotics extensively used in various toxicological and environmental studies. Quantitative structure–toxicity relationship (QSTR) models are often applied as green alternatives for predicting the toxicological potential of newly synthesized compounds. In this study 24 newly synthesized succinimide derivatives were evaluated for Tetrahymena pyriformis toxicity in silico. Online tools pkCSM was applied for determining the concentration of the compounds required to inhibit 50% growth of T. pyriformis. Online tools SwissADME and PreADMET were applied to determine the physicochemical descriptors of the analysed compounds. Moreover, the obtained toxicity was associated with the previously quantified lipophilicity of the analysed molecules. All compounds of both analysed series have pIGC50 for T. pyriformis above -0.5 log μg/L indicating their potential aquatic toxicity. The predicted toxicity was positively correlated with molecular weight (p=0.025) and molar and negatively associated with the polar surface area (p=0.005). The toxicity given as pIGC50 was positively correlated with predicted logD values on pH 7.4 (p<0.001), log P (p<0.001) as well as with RM 0 values obtained with acetone-water mixture (p<0.001) and acetonitrile-water as mobile phase (p<0.001) respectively and negatively associated with the in silico predicted solubility expressed as logS (p<0.001). The toxic effect of the analysed succinimide derivatives increased with the increment of the lipophilicity of the succinimide core by adding more lipophilic substituents and by decrement of their aquatic solubility. |
|---|---|
| Terjedelem/Fizikai jellemzők: | 151-155 |
| ISBN: | 978-963-688-009-5 |