Figure 5 | Scientific Reports

Figure 5

From: Activation of mineralocorticoid receptor by ecdysone, an adaptogenic and anabolic ecdysteroid, promotes glomerular injury and proteinuria involving overactive GSK3β pathway signaling

Figure 5

Ecdysone is highly homologous to mineralocorticoids in both molecular structure and biological target. (A) Ecdysone was entered as a query molecule into DRAR-CPI, an open-accessed web server for predicting chemical-protein interactions by mining the chemical-protein interactome. Selected high rank compounds similar to ecdysone were shown according to the association scores between ecdysone and the library drugs based on their interaction profiles towards the targets. The association score reflects the magnitude of association between ecdysone and library drugs. P-value evaluates the probability of the similarity between the library drug and ecdysone. The smaller the P-value is, the greater the association will be. (B) The structure of ecdysone is different from testosterones by using the SciFinder website. All the similarity candidate results were grouped by similarity score, and found that testosterones have the least similar to ecdysone. (C) Selected high rank drug targets of ecdysone modeled by PharmMapper with Protein Data Bank identification (PDB ID) and Z’-score. (D) Mineralocorticoid receptor was identified as putative target protein interacting with ecdysone. MR protein (2A3I, gray color) and ecdysone (yellow color) in the figure are derived from the PDB database. The 3D molecular modeling simulation of compound–protein interaction was carried out by MOE method and revealed MR as a molecular target of ecdysone.

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