Xinling Yang

Synthesis and bioactivities of novel pyrazole and triazole derivatives containing 5-phenyl-2-furan.

A series of novel pyrazole and triazole derivatives containing 5‐phenyl‐2‐furan functionality were designed and synthesized. Their toxicities were predicted using in silico assays and proven to be less toxic. The antitumor results showed that the activity of compounds containing 1,3,4‐triazole (series II) was higher than that of pyrazole‐attached derivatives (series I). Among them, IIa and IIg showed much higher activity against Bel‐7402 than doxorubicin. The fungicidal tests showed that most title compounds II exhibited great selectivity against Phytophthora capsici in vivo.

Identification of novel agonists and antagonists of the ecdysone receptor by virtual screening

Insect growth is regulated by the steroid hormone 20-hydroxyecdysone (20E), which works via the ecdysone receptor (EcR). To identify biologically active and novel ecdysone agonists/antagonists, ligand/structure-based virtual screening combined with pharmacophore modeling and molecular docking was performed to identify novel nonsteroidal lead compounds. Nine molecules were screened and selected for an inxa0vitro cell-based reporter bioassay. The results showed that VS-006 and VS-009 exhibited antagonistic activity in S2 cells, whereas only VS-006 exhibited antagonistic activity in Bm5 cells. Molecular dynamic simulation of VS-006 complexed with the ligand binding domain of EcR validated the binding stability of VS-006 and highlighted the key residues for further lead optimization.