Supporting Data for manuscript: "Multi-stage Molecular Simulation Design of Novel Tryptophan-Modified Neonicotinoids Targeting nAChR with Enhanced π-π Interactions and Binding Affinity".Supplementary
The building block synthon, 1-(4-(1,3-diphenyl-1 H -pyrazol-4-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethan-1-one was efficiently synthesized by Biginelli reaction of 1,3-diphenyl-
A series of novel pyrazole oxime derivatives containing a 2-chloro-5-thiazolyl moiety were synthesized. Their structures were confirmed by 1H NMR, 13C NMR, and elemental analysis. The preliminary bioa
Insecticide misuse has caused pest resistance, stressing the need for novel pesticides. The isoxazoline structure offers broad-spectrum effectiveness, mammalian safety, and no cross-resistance. Develo
