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. 2019 Jul 22;9:10565. doi: 10.1038/s41598-019-46715-6

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Multi-targeting potential of DPCs to regulate protein targets of AEDs: The tripartite network represents the multi-targeting potential of DPCs to regulate the protein targets of AEDs. Three protein targets (P10275, P11413 and P11511) commonly targeted by 22 DPCs (green triangular nodes) and 2 AEDs (cyan rectangular nodes) are represented in the middle layer of this tripartite network. The interactions of DPCs and AEDs with their protein targets are either represented as blue (predicted by any 2 protein target algorithms) or orange coloured edge (predicted by all 3 protein target algorithms). The binding energy values (kcal/mol) of the protein targets and their regulatory DPCs and AEDS are represented along with their corresponding edge in the network. Binding energy values show that these DPCs possess very good binding affinity for the protein targets of AEDs, in the range of −7.1 to −9.1 kcal/mol. PC043 is shown to target all the 3 proteins with binding energy values comparable to their corresponding AEDs, even better for few cases like AED19 and PC043 for P11413. For docking studies the following PDB IDs of proteins were used; 1XOW (P10275), 1QKI (P11413) and 3EQM (P11511). Here, binding energy calculations only for the high confidence DPC-PT interactions (i.e. predicted by 3 protein target algorithms) were considered.