Flavonoids with Herbicidal, Fungicidal, Insecticidal, Molluscicidal, and Larvicidal Potential: SAR and Molecular Dynamics Insights
DOI:
https://doi.org/10.17721/fujcV14I1P159-179Keywords:
Flavonoid derivatives, Eco-friendly agrochemicals, Computational agrochemistry, SAR analysis, Simulation studiesAbstract
This study presents a computational evaluation of 140 flavonoid derivatives (chrysin, hesperetin, apigenin, naringenin, and quercetin) for agrochemical potential. A three-tier screening approach was applied: physicochemical profiling confirmed compliance with Lipinski’s Rule of Five and indicated strong molluscicidal and larvicidal potential; molecular docking revealed multi-target activity, with chrysin, naringenin, and hesperetin as dominant scaffolds, while apigenin-IIa showed consistent herbicidal activity; ADMET analysis identified several non-toxic, stable scaffolds. Key potential agrochemical candidates, including Chrysin Ia, Naringenin IIIa/b, Apigenin IIa, and Quercetin V, were prioritized. Sixteen active derivatives were selected for SAR studies, and molecular dynamics simulations confirmed stable binding interactions and favourable energetics.
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