Drug-target network of natural products and their experimental targets (DTNe).

<p>The size of each node is proportional to its degree. The nodes are colored according to their shortest-path betweenness in the network. Circles and triangles correspond to small compounds (natural products or drugs) and target proteins, respectively.</p

Statistics of molecular descriptors of natural products in UNPD and FDA-approved drugs in DrugBank.

<p>Note: the descriptors of 197201 natural products in UNPD and 1380 FDA-approved small molecule drugs in DrugBank were calculated by Discovery Studio.</p

The number of compounds and number of duplicate structures in each databases.

<p>The number of compounds and number of duplicate structures in each databases.</p

Convenient Method for the Synthesis of a Flexible Cyclic Polyamide for Selective Targeting of <i>c‑myb</i> G‑quadruplex DNA

A convenient efficient method for synthesis of a flexible cyclic polyamide (<b>cβ</b>, <b>1</b>) was developed through cyclodimerization. Electrospray ionization mass spectrometry and nuclear magnetic resonance results showed that <b>1</b> selectively binds to the <i>c-myb</i> G-quadruplex with high affinity, and there was no binding with the ILPR, <i>bcl-2</i>, and <i>c-kit</i> G-quadruplexes. This is the first time that a flexible cyclic polyamide was found to have high selectivity for the <i>c-myb</i> G-quadruplex

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

<div><p>Background</p><p>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.</p><p>Methodology</p><p>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.</p><p>Conclusions</p><p>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.</p></div

Prediction model of indications for natural products.

<p>Prediction model of indications for natural products.</p

Predicted indications for natural products.

<p>Predicted indications for natural products.</p

Distribution of five molecular descriptors of natural products and approved drugs.

<p>Distribution of five molecular descriptors of natural products and approved drugs.</p

The distribution in chemical space according to principal component analysis of natural products in UNPD and FDA-approved drugs.

<p>The green triangles and black dots represent natural products and FDA-approved drugs, respectively.</p

General characteristics of three drug-target networks.

*<p>Drug-target network of FDA-approved drugs and their pharmacological targets in DrugBank.</p