Large-Scale Target Identification of Herbal Medicine Using a Reverse Docking Approach.

ABSTRACT: Herbal medicine has been used to countermine various diseases for centuries. However, most of the therapeutic targets underlying herbal therapy remain unclear, which largely slow down the novel drug discovery process from natural products. In this study, we developed a novel computational pipeline for assisting de novo identification of protein targets for herbal ingredients. The pipeline involves pharmacophore comparison and reverse ligand-protein docking simulation in a high throughput manner. We evaluated the pipeline using three traditional Chinese medicine ingredients such as acteoside, quercetin, and epigallocatechin gallate as examples. A majority of current known targets of these ingredients were successfully identified by the pipeline. Structural comparative analyses confirmed tha

SUBMITTER: Zhang H 

PROVIDER: S-EPMC6648299 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature