METHOD FOR DETERMINING ANDROGEN AND ANTI-ANDROGEN EFFECTS ON SUBSTANCES

METHOD FOR DETERMINING ANDROGEN AND ANTI-ANDROGEN EFFECTS ON SUBSTANCES

The present invention provides a method of constructing a ligand-receptor protein complex to determine whether a substance has androgen or anti-androgen activity by utilizing the Surflex-Dock program of SYBYL to dock the ligand into the AR. Through the establishment of the binding model of dihydrote...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: SHI, Laihao, LIU, Hongling
Format: Patent
Sprache:eng
Schlagworte:
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
PHYSICS
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Beschreibung
Zusammenfassung:The present invention provides a method of constructing a ligand-receptor protein complex to determine whether a substance has androgen or anti-androgen activity by utilizing the Surflex-Dock program of SYBYL to dock the ligand into the AR. Through the establishment of the binding model of dihydrotestosterone (DHT) and hydroxyflutamide (HFT) and AR, it is found the interaction is significantly weakened between other conformations to the H12 helix bound by other antagonists after simulation, which would reduce the stability of H12 helix, while the agonists can maintain the stability of H12. This method can be used to screen preliminarily different agonistic and antagonistic substances having a number of different structures.