Abstract:
:Ecdysteroids initiate the molting process in insects by binding to the ecdysone receptor (EcR), which is a promising target for identifying insect growth regulators. This paper presents an in silico/in vitro screening procedure for identifying new EcR ligands. The three-step virtual screening procedure uses a three-dimensional pharmacophore model, docking and Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) rescoring routine. A novel hit (VS14) with good binding activity against Plutella xylostella EcR was identified from a library of over 200,000 chemicals. Subsequently, the 1-phenyl-4-cyano-5-aminopyrazole scaffold and twelve EcR ligands were synthesized. Their IC50 values against Plutella xylostella EcR ranged from 0.64 to 23.21 μm. Furthermore, a preliminary analysis of the structure-activity relationship for novel scaffolds provided a basis for designing new ligands with improved activity.
journal_name
Chem Biol Drug Desjournal_title
Chemical biology & drug designauthors
Hu X,Ma X,Cui J,Liu H,Zhu B,Xie J,Liang P,Zhang Ldoi
10.1111/cbdd.13772subject
Has Abstractpub_date
2021-01-01 00:00:00pages
184-195issue
1eissn
1747-0277issn
1747-0285journal_volume
97pub_type
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