The resistance of weeds is a problem which can be overcome by finding new herbicides. For this purpose, beyond the experimental methods, in silico approaches can be helpful, as a starting point. In this regard, pharmacophore mapping and 3D-QSAR studies were carried out on several series of herbicide, already known to act on the Photosystem II (PS II) D1 protein. Using PHASE software, three pharmacophore features, H-bond acceptor (A), hydrophobic (H) and aromatic ring (R) were taken into account to be the best hypothesis. For this hypothesis an atom-based 3D-QSAR model was generated with statistically significant parameters (the correlation coefficient of regression (R2) of 0.839, the standard error of estimates (SD) of 0.370, the Fisher test (F) of 53.7 for the training set, the external explained variance Q2 = 0.640, the Pearson-R = 0.916 and Root Mean Square Error (RMSE) = 0.572, for the test set). This hypothesis, validated by the 3D atom-based QSAR approach, assures the selection of novel scaffolds of herbicide derivatives and can be used for the design of new chemical entities active on the PS II D1 protein.
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LIGAND-BASED PHARMACOPHORE MODEL AND QSAR STUDIES ON HERBICIDES TARGETING PHOTOSYSTEM II FROM CHLAMYDOMONAS REINHARDTII
Published: 01 November 2016 by MDPI in The 20th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry