A specific QSAR model for proteasome inhibitors from Oleaeuropaea and Ficuscarica
| Autor: | Aboudkhil Souad, Elantri Said, Lahmadi Ayoub, El Mzibri Mohammed, Kasmi Yassine, El-Aliani Aissam |
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| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Quantitative structure–activity relationship Low toxicity Chemistry General Medicine Computational biology Field analysis 03 medical and health sciences 030104 developmental biology Proteasome Docking (molecular) Partial least squares regression Linear regression Principal component regression |
| Zdroj: | Bioinformation. 14(7) |
| ISSN: | 0973-2063 |
| Popis: | Oleaeuropaea and Ficuscarica are widely used in traditional medicine for the treatment of cancer. Therefore, it is of interest to develop a QSAR model for screening proteasome inhibitors from plant source. Hence, a QSAR model was developed using multiple linear regressions; partial least squares regression and principal component regression methods. Results of QSAR modeling and docking demonstrate that compounds derived from both plants have great potentiality to be proteasome inhibitors. The developed QSAR model highlights a strong structure-effect relationship. The predicted correlation of comparative molecular field analysis, and comparative molecular similarity indexes are 0.963 and 0.919, respectively. Computed absorption, distribution, metabolism, excretion and toxicity studies on these derivatives showed encouraging results with very low toxicity, distribution and absorption. |
| Databáze: | OpenAIRE |
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