Journal: Journal of Proteome Research

Article Title: Theoretical Insights into the Anti-SARS-CoV-2 Activity of Chloroquine and Its Analogs and In Silico Screening of Main Protease Inhibitors

doi: 10.1021/acs.jproteome.0c00683

Figure Lengend Snippet: 2D interaction diagrams of pq8, pq9, pq10, and A12 with target 6LU7.

Article Snippet: Binding energy obtained for docking CQ and HCQ with 3CL pro and PfDHFR-TS; structure of CQ analogs with 4-aminoquinoline scaffold; structure of chloroquine analogs with quinoline scaffold, values for internal and external validation criteria, binding energy values of training and test molecules predicted with Model 2; domains and active site of 6LU7 bound with inhibitor N3; 2D interaction diagrams of docked complexes of CQ, HCQ with 3CL pro ; docked poses of CQ and HCQ in active site of 6LU7; 2D interaction diagrams of 29 , 25 , 22 , 8 , 24 , 1 , and 10 with 6LU7; structures of screened compounds from Asinex compound library; 2D interaction diagram of compounds having unfavorable interaction with target; 2D interaction diagrams of Asinex compounds with 6LU7 protein ( PDF )

Techniques:

Journal: Journal of Proteome Research

Article Title: Theoretical Insights into the Anti-SARS-CoV-2 Activity of Chloroquine and Its Analogs and In Silico Screening of Main Protease Inhibitors

doi: 10.1021/acs.jproteome.0c00683

Figure Lengend Snippet: Actual and Predicted Binding Energies of Primaquine Analogs and Their Interactions with Active Site of 6LU7 Protein

Article Snippet: Binding energy obtained for docking CQ and HCQ with 3CL pro and PfDHFR-TS; structure of CQ analogs with 4-aminoquinoline scaffold; structure of chloroquine analogs with quinoline scaffold, values for internal and external validation criteria, binding energy values of training and test molecules predicted with Model 2; domains and active site of 6LU7 bound with inhibitor N3; 2D interaction diagrams of docked complexes of CQ, HCQ with 3CL pro ; docked poses of CQ and HCQ in active site of 6LU7; 2D interaction diagrams of 29 , 25 , 22 , 8 , 24 , 1 , and 10 with 6LU7; structures of screened compounds from Asinex compound library; 2D interaction diagram of compounds having unfavorable interaction with target; 2D interaction diagrams of Asinex compounds with 6LU7 protein ( PDF )

Techniques: Binding Assay

Journal: Journal of Proteome Research

Article Title: Theoretical Insights into the Anti-SARS-CoV-2 Activity of Chloroquine and Its Analogs and In Silico Screening of Main Protease Inhibitors

doi: 10.1021/acs.jproteome.0c00683

Figure Lengend Snippet: Binding Energies of Molecules Available in Asinex Compound Library Obtained through Docking Analysis and Predicted by the Model and Their Interactions with Active Site of 6LU7 Protein

Article Snippet: Binding energy obtained for docking CQ and HCQ with 3CL pro and PfDHFR-TS; structure of CQ analogs with 4-aminoquinoline scaffold; structure of chloroquine analogs with quinoline scaffold, values for internal and external validation criteria, binding energy values of training and test molecules predicted with Model 2; domains and active site of 6LU7 bound with inhibitor N3; 2D interaction diagrams of docked complexes of CQ, HCQ with 3CL pro ; docked poses of CQ and HCQ in active site of 6LU7; 2D interaction diagrams of 29 , 25 , 22 , 8 , 24 , 1 , and 10 with 6LU7; structures of screened compounds from Asinex compound library; 2D interaction diagram of compounds having unfavorable interaction with target; 2D interaction diagrams of Asinex compounds with 6LU7 protein ( PDF )

Techniques: Binding Assay

Journal: Pharmaceuticals

Article Title: Design, Synthesis, and Biological Evaluation of a Novel VEGFR-2 Inhibitor Based on a 1,2,5-Oxadiazole-2-Oxide Scaffold with MAPK Signaling Pathway Inhibition

doi: 10.3390/ph15020246

Figure Lengend Snippet: Binding interactions in the active site of VEGFR-2: ( A ) 3D representation of sorafenib; ( B ) 3D representation of 12b (grey) showing an overlay with sorafenib (green); ( C ) 2D diagram of 12b ; ( D ) 2D diagram of sorafenib.

Article Snippet: The depicted 2D interaction of the protein with 12b (see C,D), generated by Discovery Studio Visualizer [ , ], showed two weak hydrogen bonds, coming from the NH group (HBD) on the furoxan methylamino linker and Glu:885:A (HBA, bond length 4.79Å), as confirmed by the 2D depiction of the protein–ligand interaction using the OpenEye docking report ( , as well as between fluorine and Cys:919:A (HBD).

Techniques: Binding Assay