Crisan Luminita; Pacureanu Liliana: Preliminary in silico investigation of cox 2 selective inhibitors.
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We report herein an attempt to generate QSAR models for a large number of structurally diverse compounds (1078 compounds) whose affinities for cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) were experimentally determined. Initially, individual QSAR models for COX-1 (M1) and COX-2 (M2) for biological activity were developed. A selectivity QSAR model, M3 was then developed using as dependent variable Y the differences in pIC50 values between COX-1 and COX-2. The statistical results for all three models showed a satisfactory to good statistical parameters where the values for squared correlation coefficient (coefficient of determination) for the training set are: M1: 0.872, M2: 0.797 respectively M3: 0.739. The predicted values of affinity in the case of all three models selected M1, M2 and respectively M3, are very good 84.88%, 91.12%, 79.59% which lead to very small diffrences between observed and predicted biological activity/selectivity (less than 0.5 logarithimic units).
| 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. 211-214 |
| Konferencia neve: | International Symposium on Analytical and Environmental Problems (22.) (2016) (Szeged) |
| Befoglaló mű URL: | http://acta.bibl.u-szeged.hu/55893/ |
| Kulcsszavak: | Kémia - számítógép alkalmazása |
| Megjegyzések: | Bibliogr.: 214. p. ; összefoglalás angol nyelven |
| Feltöltés dátuma: | 2018. dec. 12. 10:42 |
| Utolsó módosítás: | 2022. aug. 08. 15:48 |
| URI: | http://acta.bibl.u-szeged.hu/id/eprint/56078 |
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