HOMOLOGY MODEL, DOCKING ANALYSIS AND MOLECULAR DYNAMICS SIMULATION OF CANNABINOID CB2 RECEPTOR
WEIDONG XU 1#, QIAOLI LV 2#, YA LIU 1, XIAOPING LAI 1, FEN LIU 1, GUOGANG TU 1*
1Department of Medicinal Chemistry, School of Pharmaceutical Science, NanChang University, 330006, China
2Department of Science and Education, JiangXi Key Laboratory of Translational Cancer Research, JiangXi Cancer Hospital, 330029, China
*corresponding author: tugg199@yahoo.com
#Authors with equal contribution.


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Abstract:
Using cannabinoid CB1 as structural template, the 3D model of CB2 receptor was established with homology model method, and refined with molecular dynamics method. The docking of well-known reference antagonist compounds with CB2 was studied according to the model. Then the structure and components of active site in CB2 were investigated by aromatic interactions, hydrogen bond interactions and binding free energy analysis.






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