Funar-Timofei Simona and Bora Alina and Borota Ana and Ionescu Daniela and Crisan Luminita: Partial least squares model of moulting accelerating compounds with insecticide activity against lepidopteran species.
Preview |
Cikk, tanulmány, mű
proceedings_of_isaep_2016_155-158.pdf Download (395kB) | Preview |
Abstract
In this study the insecticidal activity of a series of 33 dibenzoylhydrazinederivatives, expressed as the pEC50activity measured in vitro, based on an ecdysone-dependent reporter assay using cell lines derived from one lepidopteran species (the cotton leafworm Spodoptera littoralis), was correlated with structural descriptors using the partial least squares (PLS) approach. The data set was energy pre-optimized by molecular mechanics calculations using the MMFF94s force field. Several 0D, 1D, 2D and 3D descriptors were calculated for the minimum energy conformers. A two-components PLS model was obtained with acceptable statistical quality (R2X(Cum) = 0.705, R2Y(cum) = 0.821 and Q2 (Cum) = 0.793) for modeling the insecticidal activity. The model goodness of fit tested with the Y-randomization test indicated a stable model. Specific dibenzoylhydrazine structural features supplying information about topological distances and descriptors sensitive to any conformational change influence the insecticidal activity.
| Item Type: | Conference or Workshop Item |
|---|---|
| Journal or Publication Title: | Proceedings of the International Symposium on Analytical and Environmental Problems |
| Date: | 2016 |
| Volume: | 22 |
| ISBN: | 978-963-306-507-5 |
| Page Range: | pp. 155-158 |
| Event Title: | International Symposium on Analytical and Environmental Problems (22.) (2016) (Szeged) |
| Related URLs: | http://acta.bibl.u-szeged.hu/55893/ |
| Uncontrolled Keywords: | Kémia |
| Additional Information: | Bibliogr.: 158. p. ; összefoglalás angol nyelven |
| Date Deposited: | 2018. Dec. 11. 15:44 |
| Last Modified: | 2022. Aug. 08. 15:48 |
| URI: | http://acta.bibl.u-szeged.hu/id/eprint/56064 |
Actions (login required)
 |
View Item |
