Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: The crystal structure of human Glo-I (PDB code 3W0T). ( a ) Schematic representation of the human Glo-I structures (PDB code 3W0T) in cartoon representation, the ligand is shown in balls and sticks and Zn + 2 ions as CPK style gray spheres. ( b ) Surface representation of the human Glo-I structure showing the location of the binding sites at the interface of the two homodimers.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques: Binding Assay

Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: Schematic representation of the 96-well plate setup for the Glo-I bioassay, used to assess enzyme activity across various test samples.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques: Bioassay, Activity Assay

Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: ( a ) 3D view of ( HTS06312SC ) in Glo-I active site. ( b ) 2D interactions between ( HTS06312SC ) and Glo-I active site.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques:

Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: ( a ) 3D view of ( BTB02024SC ) in Glo-I active site. ( b ) 2D interactions between ( BTB02024SC ) and Glo-I.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques:

Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: ( a ) 3D view of ( SPB07393SC ) in Glo-I active site. ( b ) 2D interactions between ( SPB07393SC ) and Glo-I.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques:

Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: Structural dynamics of Glo-I RMSD ( a ), ligands RMSD ( b ), Glo-I radius of gyration ( c ), and SASA values ( d ) calculated during the 100 ns of MD trajectories.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques:

Journal: Scientific Reports

Article Title: Discovery of hydroxytriazole as a potential glyoxalase-I inhibitor utilizing computer-aided drug design techniques

doi: 10.1038/s41598-026-40497-4

Figure Lengend Snippet: Graph showing the inhibitory activity of selected compounds (1–16) against Glo-I and their corresponding IC50 values.

Article Snippet: Experimental materials included human recombinant GLO-I (rhGLO-I) and coli-derived Ala2-Met184 with an N-terminal Met and 6-His tag (R&D Systems Corporation, USA) to test the inhibitory activity of the chosen compounds against GLO-I in vitro.

Techniques: Activity Assay