article · ChemistrySelect
Yassir BoulaamaneThis research focuses on the synthesis and evaluation of beta-amino carbonyl derivatives as prospective herbicidal agents targeting the weed species Lathyrus aphaca. A three-dimensional homology model of the weed enzyme Ribulose bisphosphate carboxylase was developed to examine interactions with the synthesized molecules. Computational evaluations included ADMET profiling for physicochemical characteristics, pharmacokinetics, and molecular docking, which yielded binding scores ranging between 6.2 and 7.3 kcal mol-1. The most promising protein-ligand complexes were subjected to 100-nanosecond molecular dynamics simulations to assess their stability and conformational changes over time. Laboratory screening assessed both pre-emergence and post-emergence herbicidal performance at concentrations of 0.005 M, 0.01 M, and 0.02 M against Lathyrus aphaca. When benchmarked against commercial standard herbicides, Butachlor and penoxsulam, all synthesized compounds demonstrated good to moderate herbicidal activity.
Weeds present persistent challenges to agricultural productivity by competing with crops for essential resources. Discovering new herbicidal molecules that inhibit key plant enzymes helps address the ongoing demand for diverse weed management tools. By combining computational modelling with direct biological testing, this work identifies specific chemical compounds capable of suppressing weed growth.
This work points toward potential agrochemical applications, specifically the development of new active ingredients for crop protection products. Agrochemical companies developing weed control formulations are the primary prospective users. The research remains at an early laboratory stage, having demonstrated in vitro computational binding and initial pre-emergence and post-emergence screening against a single weed species, meaning extensive field validation and formulation development would be required prior to commercialisation.
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Abstract In the current report, 3D structures of the enzyme Lathyrus aphaca Ribulose bisphosphate carboxylase (LArbcL) was modeled using homology modeling. The structures of the synthesized β‐amino carbonyl derivatives were made by means of “Chem Draw ultra‐12.0”, ADMET prediction were conducted to compute physicochemical properties. Pharmacokinetics studies and the molecular docking study of the synthesized compounds were performed against Lathyrus aphaca Ribulose bisphosphate carboxylase . Docking experiments verified a significant Docking Score values between 6.2 to 7.3 kcal mol −1 . The highest‐ranking complexes obtained from docking results were subjected to 100 ns Molecular Dynamics simulations using Gromacs program to investigate the constancy of the docked “protein–ligand complexes” as well as the oscillation and conformational variations that occur during protein–ligand interaction. The synthesized derivatives were screened for pre‐emergence and post‐emergence herbicidal activity adjacent to weed species named Lathyrus aphaca with concentrations of “0.005 M, 0.01 M and 0.02 M”, and the activity was compared with Butachlor and penoxulum which are standard herbicide. Every single synthesized compounds show good to moderate activity.
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DOI: 10.1002/slct.202201572
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