Molecular Docking of Benzoic Acid and Its Analogues with Tyrosinase

doi:10.7506/spkx1002-6630-201603017

Abstract

Abstract:

Benzoic acid and its 12 analogues were docked with tyrosinase by using AutoDock 4.2 and iGEMDOCK 2.1
software, respectively. The linear correlation between docking binding free energy and experimental inhibitory activity of
benzoic acid analogues was studied. The results from AutoDock 4.2 showed that the change in Cu charge had a significant
effect on binding free energy, and the linear correlation coefficient between binding free energy and pIC50 was up to 0.803 6
when Cu charge was 2.0, but the linear correlation coefficient from iGEMDOCK 2.1 was poor. The prediction capacity of
AutoDock 4.2 was more reliable than that of iGEMDOCK 2.1.

Key words: tyrosinase, benzoic acid, inhibitors, molecular docking

CLC Number:

LI Muzi, WANG Qinghua, WANG Xiaoyi, HE Yun. Molecular Docking of Benzoic Acid and Its Analogues with Tyrosinase[J]. FOOD SCIENCE, doi: 10.7506/spkx1002-6630-201603017.

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Molecular Docking of Benzoic Acid and Its Analogues with Tyrosinase

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