Funar-Timofei Simona; Bora Alina; Borota Ana; Ionescu Daniela; Crisan Luminita: Partial least squares model of moulting accelerating compounds with insecticide activity against lepidopteran species.
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Absztrakt (kivonat)
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.
| Mű típusa: | Konferencia vagy workshop anyag |
|---|---|
| Befoglaló folyóirat/kiadvány címe: | Proceedings of the International Symposium on Analytical and Environmental Problems |
| Dátum: | 2016 |
| Kötet: | 22 |
| ISBN: | 978-963-306-507-5 |
| Oldalak: | pp. 155-158 |
| Konferencia neve: | International Symposium on Analytical and Environmental Problems (22.) (2016) (Szeged) |
| Befoglaló mű URL: | http://acta.bibl.u-szeged.hu/55893/ |
| Kulcsszavak: | Kémia |
| Megjegyzések: | Bibliogr.: 158. p. ; összefoglalás angol nyelven |
| Feltöltés dátuma: | 2018. dec. 11. 15:44 |
| Utolsó módosítás: | 2022. aug. 08. 15:48 |
| URI: | http://acta.bibl.u-szeged.hu/id/eprint/56064 |
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