Molecular Holographic QSAR Model on the Herbicidal Activities of New Novel 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamide Derivatives and Prediction of Higher Activity Compounds

The herbicidal activities against pre-emergence barnyard grass (Echinochloa crus-galli) by a series of new 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpopionamide derivatives as substrate molecule were studied using molecular holographic (H) quantitative structure activity relationships (HQSAR) methodology. From the based on the findings, the higher herbicidal active compounds are predicted by the derived HQSAR model. The best HQSAR model (VI-1) was derived from fragment distinction combination of atoms/bonds in fragment size, bin. The herbicidal activities from atomic contribution maps showed that the activity will be able to increased according to the R-substituents variation of the N-phenyl ring and change of 6-chloro-2-benzoxazolyloxy group. Based on the results, the statistical results of the best HQSAR model (VI-1) exhibited the best pedictability and fitness for the herbicidal activities based on the cross-validated value () and non cross-validated value (), respectively. From the graphical analyses of atomic contribution maps, it was revealed that the lowest herbicidal activitics depends upon the 4-(6-chloro-2-benzoxazolyloxy)phenoxy group (). Particularly, the R=4-fluoro, X=isobutoxy substituent (P2) of (X)-phenoxy-N-(R)-phenylpropionamide derivative is predicted as the highest active compound ().