Theoretical QSAR modelling and molecular docking studies of some 4-hydroxyphenylpyruvate dioxygenase (HPPD) enzyme inhibitors potentially used as herbicides.

ABSTRACT: Computational QSAR studies together with molecular docking calculations have been performed on 118 different derivatives of organic molecules potentially used as herbicides. The Becke's three parameter exchange functional (B3) hybrid with Lee, Yang and Parr correlation functional (LYP), termed as B3LYP hybrid function and 6-31G* basis set (B3LYP/6-31G*) were used to develop five models of QSAR using the GFA technique. Models 1, was preferred as the best model because it possesses certain statistical implications (Friedman LOF = 0.52567, R2 = 0.9034, Radjst2 = 0.8943, QCV2 = 0.87 98 and Rpred.2 = 0.8403)." The prepared model was validated internally and externally using training and test inhibitors. The molecular docking studies conducted in this study has actually outline the binding affin

SUBMITTER: Tukur S 

PROVIDER: S-EPMC6872840 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature