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

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Presentation on theme: "Theoretical QSAR modelling and molecular docking studies of some 4- hydroxyphenylpyruvate dioxygenase (HPPD) enzyme inhibitors potentially used as herbicides "— Presentation transcript:

1 Theoretical QSAR modelling and molecular docking studies of some 4- hydroxyphenylpyruvate dioxygenase (HPPD) enzyme inhibitors potentially used as herbicides  Saidu Tukur, Gideon Adamu Shallangwa, Abdulkadir Ibrahim  Heliyon  Volume 5, Issue 11, (November 2019) DOI: /j.heliyon.2019.e02859 Copyright © Terms and Conditions

2 Fig. 1 Showing the plot of experimental pIC50 and predicted pIC50 values of training and test set compounds of model 1. Heliyon 2019 5, DOI: ( /j.heliyon.2019.e02859) Copyright © Terms and Conditions

3 Fig. 2 A plot of Experimental pIC50 versus Residual values of the training and test set compounds of model 1. Heliyon 2019 5, DOI: ( /j.heliyon.2019.e02859) Copyright © Terms and Conditions

4 Fig. 3 Williams Plot, A plot of standardized residual versus Leverage of model 1. Heliyon 2019 5, DOI: ( /j.heliyon.2019.e02859) Copyright © Terms and Conditions

5 Fig 4 Prepared structure of 4-Hydroxyphenylpyruvate dioxygenase (HPPD) Receptor and 3D structure of the prepared Ligand (25). Heliyon 2019 5, DOI: ( /j.heliyon.2019.e02859) Copyright © Terms and Conditions

6 Fig. 5 a) 3D and 2D molecular interaction for complex 2 (-10.1 kcal/mol). b) 3D and 2D molecular interaction for complex 4 (-9.7 kcal/mol). Heliyon 2019 5, DOI: ( /j.heliyon.2019.e02859) Copyright © Terms and Conditions

7 Fig. 6 H-bond molecular interaction between Ligand 25 and the target.
Heliyon 2019 5, DOI: ( /j.heliyon.2019.e02859) Copyright © Terms and Conditions


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