Rational design of azo-aminopyrimidine derivatives as the potent lepidoptera-exclusive chitinase inhibitors.

Ostrinia furnacalis (O. furnacalis) is a commonly occurring agricultural pest that can severely impact corn yield and quality. Therefore, establishing and implementing effective control methods against O.

Modification of Azo-Aminopyrimidines as Potent Multitarget Inhibitors of Insect Chitinolytic Enzymes OChi-h and OHex1.

Multitarget inhibitors exhibit significant advantages in reducing the risk of drug resistance, enhancing therapeutic efficacy, and minimizing dosage, outperforming multicomponent combination drugs. On the basis of glycoside hydrolase family 18 (GH18) chitinases and GH20 β--acetylhexosaminidase using the same substrate-assisted catalytic mechanism and similar substrate binding modes, a series of novel azo-aminopyrimidine compounds have been designed and synthesized as multitarget inhibitors targeting chitinolytic enzymes OChi-h and OHex1. Compounds (OChi-h, = 29.

Identification of Triazolo-quinazolinone Derivatives as Novel and Potent Chitinase Chi-h Inhibitors Based on Structure-Based Virtual Screening.

Insect chitinase, Chi-h, from , is considered as a promising target for the development of green pesticides. On the basis of the crystal structure of Chi-h, we successfully obtained a triazolo-quinazolinone scaffold as the novel class of Chi-h inhibitor via a structure-based virtual screening approach. Rational compound screening enabled us to acquire a potent Chi-h inhibitor with a value of 0.

Discovery of novel inhibitors targeting nematode chitinase CCht1: Virtual screening, biological evaluation, and molecular dynamics simulation.

Plant-parasitic nematodes are a main limiting factor for worldwide agriculture. To reduce the global burden of nematode infections, chemical nematicides are still the most effective methods to manage nematodes. With the increasing resistance of nematodes, the development of new anti-nematicides drug is urgent.