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�й�ҩѧ��־ 2011, Vol. 46 Issue (10) :747-752    DOI:
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����ҩ�ﻯѧ�о��������� 102205
DING Jun-jie�� DING Xiao-qin
Beijing Institute of Pharmaceutical Chemistry�� Beijing 102205��China

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ժҪ Ŀ�� �����˦ʰ�Ƭ������ά�ṹģ�ͣ�̽���׿������������û��ơ����� Ӧ��ͬԴģ�����������˦ʰ�Ƭ������ά�ṹģ�ͣ�����Profile-3D��Ramachandranͼ��֤ģ�͵Ŀɿ��ԡ���ѡ���Ԧʰ�Ƭ�����׿���5��-GNTI��������з��ӶԽӺͷ��Ӷ���ѧ�Ż����õ��׿�״̬�ʰ�Ƭ����ģ�͡�����AutoDock�Խ��������������Լ��׿������з��ӶԽ��о������ ��Ѱ�ͷ�������Ļ���λ�㣬ȷ������Ħʰ�Ƭ�����Ͽڴ���ѵ�����Ͳ��Լ�������������ԽӵĽ�������ܦ�G��ʵ�ʻ���lgKi֮����нϺõ�����ԣ����ϵ��Ϊ0.779�������׿����������ϵĹؼ�������л���ʵ���������һ�¡�˵�����о��������׿�״̬����ģ�ͱȽϺ������� �����˺���Ħʰ�Ƭ����ģ�ͺ��׿�״̬����ģ�ͣ�̽�ָ����׿�����ʰ�Ƭ��������û��ƣ�Ϊ�������ѡ���Ԧʰ�Ƭ�����׿����춨���ۻ�����
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Abstract�� OBJECTIVE To build the three-dimensional model of human �� opioid receptor and study its interaction mechanism with antagonist. METHODS The three-dimensional model of �� opioid receptor was built through homology modeling�� while the reliability of the model was assessed by Profile-3D analysis and Ramachandran plot. The active site of human �� opioid receptor was searched by DS/Define and Edit Binding Site�� and the reasonable active cavity was gained. Then the selective antagonist 5��-GNTI was docked into �� opioid receptor model using CDOCKER. A series of molecular mechanics and dynamics operations were performed to find the most stable binding interaction between 5��-GNTI and the receptor. The "antagonist-bound" receptor model was built and test set antagonists were docked using AutoDock program. RESULTS There was a good linear relationship between ��G and the experimental affinity lgKi (correlation r=0.779. The ionic interaction was formed between the Asp138 residue at TM�� and the protonated amine of different antagonist classes�� while the Tyr 139 at TM�� Phe231 and Phe235 at TMV�� and Trp287 and His291 at TMVI interacted with the hydrophobic groups or aromatic groups of antagonists with hydrophobic or ��-�� interaction. CONCLUSION The built receptor model is reasonable and may be used in designing new more active and selective antagonsits. The present study provides a consistent framework for further investigation of the opioid receptor-ligand interaction mechanisms.
Keywords�� opioid receptor,   homology modeling,   antagonist,   docking     
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.�ʰ�Ƭ�������׿������û��Ƶļ����ģ���о�[J]  �й�ҩѧ��־, 2011,V46(10): 747-752
.Molecular Simulation of �� Opioid Receptor and Antagonist Interaction Mechanism[J]  Chinese Pharmaceutical Journal, 2011,V46(10): 747-752
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