Design and optimization of novel succinate dehydrogenase inhibitors against agricultural fungi based on Transformer model

bioRxiv (Cold Spring Harbor Laboratory), Год журнала: 2024, Номер unknown

Опубликована: Фев. 20, 2024

Abstract Succinate dehydrogenase inhibitors (SDHIs) are a promising class of fungicides targeting the energy production pathway pathogenic fungi. However, overuse has led to resistance, necessitating development new and effective SDHIs. This study takes Transformer model generate customized virtual library potential These candidates were then meticulously screened based on expert knowledge synthetic feasibility, ultimately yielding several pyrazole carboxamide derivatives as leads. Subsequent synthesis, antifungal activity testing, structural optimization further refined these leads into potent SDHI candidates. work marks first application generative design, establishing robust workflow for generation, screening, evaluation, structure optimization. provides one way rational design future SDHIs, not only against fungi, but potentially other agricultural pathogens well.

Язык: Английский

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Application of Difluoromethyl Isosteres in the Design of Pesticide Active Molecules

Journal of Agricultural and Food Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Сен. 21, 2024

Difluoromethyl (CF

Язык: Английский

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Synthesis, Characterization and Antibacterial Activity Study of Para‐substituted Derivatives of N ‐benzyl‐3‐methylbuten‐2‐enamides

Chemistry & Biodiversity, Год журнала: 2024, Номер unknown

Опубликована: Окт. 24, 2024

Abstract In order to deeply explore the effect of para‐substituents on antibacterial activity N ‐benzyl‐3‐methylbuten‐2‐ enamide derivatives, we elaborately synthesized three such para‐substituted derivatives (compound a : ‐(4‐hydroxybenzyl)‐3‐methylbut‐2‐ enamide; compound b ‐(4‐isobutoxybenzyl)‐3‐ methylbut‐2‐enamide; c ‐(4‐isopropoxybenzyl) −3‐methylbut‐2‐ enamide), which structures were determined by ways single crystal X‐ray diffraction data analysis mainly. The performance experiments showed that compounds , and evaluated for their ( Escherichia coli Staphylococcus aureus, Enterobacter aerogenes ) activities. Among them, have an effective reagents E. exhibiting MIC values 0.01, 0.01 g/mL, respectively, but inactive . addition, better than against S. aureus with 0.02 g/mL. These results provide important basis further study properties structure‐activity relationship these compounds, are expected valuable reference development new drugs.

Язык: Английский

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Synthesis, Crystal Structure, and Antibacterial Activity of N-(2-Chlorobenzyl)-3-methylbut-2-enamide

Russian Journal of Organic Chemistry, Год журнала: 2024, Номер 60(10), С. 2020 - 2025

Опубликована: Окт. 1, 2024

Язык: Английский

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