Structure-based virtual screening for insect ecdysone receptor ligands using MM/PBSA

[Display omitted] The ecdysone receptor (EcR) is an insect nuclear receptor that is activated by the molting hormone, 20-hydroxyecdysone. Because synthetic EcR ligands disrupt the normal growth of insects, they are attractive candidates for new insecticides. In this study, the Molecular Mechanics/Po...

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Veröffentlicht in:	Bioorganic & medicinal chemistry 2019-03, Vol.27 (6), p.1065-1075
Hauptverfasser:	Horoiwa, Shinri, Yokoi, Taiyo, Masumoto, Satoru, Minami, Saki, Ishizuka, Chiharu, Kishikawa, Hidetoshi, Ozaki, Shunsuke, Kitsuda, Shigeki, Nakagawa, Yoshiaki, Miyagawa, Hisashi
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Databases, Pharmaceutical Drug Design Ecdysone receptor Free energy calculation Insect Proteins - antagonists & inhibitors Insect Proteins - metabolism Insecta - drug effects Insecta - metabolism Insecticides - chemistry Insecticides - metabolism Insecticides - toxicity Ligands MM/PBSA Molecular dynamics Molecular Dynamics Simulation Receptors, Steroid - antagonists & inhibitors Receptors, Steroid - metabolism Thermodynamics Virtual screening
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