Structure-based ligand design and discovery of novel tenuazonic acid derivatives with high herbicidal activity.

ABSTRACT:

Introduction

Computer-aided design has become an important tool to develop novel pesticides based on natural lead compounds. Tenuazonic acid (TeA), a typical representative of the natural tetramic acid family, was patented as a potential bioherbicide. However, its herbicidal efficacy is still not up to the ideal standard of commercial products.

Objectives

We aim to find new TeA's derivatives with improved potency.

Methods

Molecular docking was used to build ligand-acceptor interaction models, design and screen new derivatives. Phytotoxicity, oxygen evolution rate, chlorophyll fluorescence and herbicidal efficacy were determined to estimate biological activity of compounds.

Results

With the aid of a constructed molecular model of natural lead molecule TeA bindin

SUBMITTER: Wang H 

PROVIDER: S-EPMC9481958 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature