Probing ligand-binding modes and binding mechanisms of benzoxazole-based amide inhibitors with soluble epoxide hydrolase by molecular docking and molecular …

H Chen, Y Zhang, L Li, JG Han

Index: Kim, In-Hae; Park, Yong-Kyu; Hammock, Bruce D.; Nishi, Kosuke Journal of Medicinal Chemistry, 2011 , vol. 54, # 6 p. 1752 - 1761

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Citation Number: 9

Abstract

... The Journal of Physical Chemistry B. ... of these inhibitors, and then, they were converted into 3D representations by the PRODRG server.(37) In order to get the most stable conformations, all the 3D structures of the ligands were fully optimized at the B3LYP/6-31G(d, p) level by ...