https://orcid.org/0000-0002-8350-900X
Figures & data
Figure 1 Methylglyoxal detoxification pathway by glyoxalase system. (GSH; glutathione).
Figure 2 The active site of Glo-I enzyme; (A) Positively ionized mouth (blue), hydrophobic pocket (brown) amino acids, (B) Zinc atom (grey sphere) with major amino acids bound to it (Glu99, Gln33, his126, Glu172).
Scheme 1 Detailed scheme of the main steps that were conducted within this project.
Table 1 The Values of -CDOCKER-Interaction at Two Active Sites
Figure 3 The chemical structures of the finally selected and purchased chemicals from the commercial database.
Table 2 The Values of in-situ Minimization, Binding Energy and Total Binding Energy
Table 3 The Average Percent of Inhibition and IC50 for the Tested Compounds
Figure 4 An interaction representation of the most active compounds depicted as 3D and 2D within the active site of Glo-I of (A) SYN22881895 with its most important interactions both 3D and 2D and (B) SYN25285236 with most important interactions both 3D and 2D.
