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

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

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...

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Bibliographic Details
Main Authors: Saidu Tukur, Gideon Adamu Shallangwa, Abdulkadir Ibrahim
Format: Article
Language:English
Published: Elsevier 2019-11-01
Series:Heliyon
Subjects:
Inorganic chemistry
Herbicide
Quantitative structure-activity relationship (QSAR)
Multiple linear regression (MLR)
Genetic function algorithm (GFA)
Applicability domain
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844019365181

Internet

http://www.sciencedirect.com/science/article/pii/S2405844019365181

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