Use of Natural Products as Chemical Library for Drug Discovery and Network Pharmacology

Jiangyong Gu, Yuanshen Gui, Lirong Chen, Gu Yuan, Hui-Zhe Lu and Xiaojie Xu

PLOS ONE, 2013, vol. 8, issue 4, 1-10

Abstract: Background: Natural products have been an important source of lead compounds for drug discovery. How to find and evaluate bioactive natural products is critical to the achievement of drug/lead discovery from natural products. Methodology: We collected 19,7201 natural products structures, reported biological activities and virtual screening results. Principal component analysis was employed to explore the chemical space, and we found that there was a large portion of overlap between natural products and FDA-approved drugs in the chemical space, which indicated that natural products had large quantity of potential lead compounds. We also explored the network properties of natural product-target networks and found that polypharmacology was greatly enriched to those compounds with large degree and high betweenness centrality. In order to make up for a lack of experimental data, high throughput virtual screening was employed. All natural products were docked to 332 target proteins of FDA-approved drugs. The most potential natural products for drug discovery and their indications were predicted based on a docking score-weighted prediction model. Conclusions: Analysis of molecular descriptors, distribution in chemical space and biological activities of natural products was conducted in this article. Natural products have vast chemical diversity, good drug-like properties and can interact with multiple cellular target proteins.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0062839

DOI: 10.1371/journal.pone.0062839

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