Figure 1: New design based on the docking study. | Scientific Reports

Figure 1: New design based on the docking study.

From: Bioactivity Focus of α-Cyano-4-hydroxycinnamic acid (CHCA) Leads to Effective Multifunctional Aldose Reductase Inhibitors

Figure 1

(A) Superimposition of p-coumaric acid and CHCA in the active pocket. Dark cyan: p-coumaric acid; Coral: CHCA. (B) New suggested entity that occupy both the NADP+ and inhibitor binding sites. Blue: IDD inhibitor; Magenta: NADP+; Coral: new hypothetic entity. Molecular docking was carried out using Autodock/Vina (Trott and Olson54) with the PyRx virtual screening graphical interface. The crystal structure of human aldose reductase in complex with NADP and IDD type inhibitor (PDB code: 2IKI) was used as a macromolecule for docking studies.

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