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. 2018 Aug 22;293(40):15429–15438. doi: 10.1074/jbc.RA118.004351

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© 2018 Duan et al.

Published under exclusive license by The American Society for Biochemistry and Molecular Biology, Inc.

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Figure 11. — Analysis of the structural characteristics of berberine and its analogs. The energy-minimized structures of berberine and its analogs were generated with MM2 on ChemBio3D (PerkinElmer Life Sciences). The electrostatic potential surfaces for berberine and its analogs were generated with DelPhi on Accelrys Discovery Studio 2016 (Dassault Systèmes). Red and cyan represent the electronegative and electropositive potentials, respectively, and green represents a potential halfway point between the two extremes. The pK_a of tetrahydroberberine was predicted by Marvin Beans (ChemAxon).