Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: Structural diversity of Fenbendazole-based benzimidazole analogues. ( a ) Chemical formula illustrates the structural variations at the R1 and R2 positions of the Fenbendazole scaffold among the selected benzimidazole derivatives. ( b – j ) Details of individual structures are provided.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: Analogues

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: SPR binding analysis of Fenbendazole (4) derivatives to the extracellular domain of human CD38. Top panels ( a – f ) show the binding sensorgrams for each compound at the indicated concentrations, with each concentration represented by a distinct colored curve. Bottom panels display the corresponding equilibrium binding isotherms fitted to determine binding affinity; the calculated K D value is annotated on each plot. The chemical structure of each analyzed compound is provided adjacent to its binding data to aid in structure–activity relationship analysis.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: Binding Assay, Concentration Assay, Activity Assay

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: Inhibitory Activity of Fenbendazole Analogues on CD38 Enzymatic Functions. ( a ) Inhibition curves of the tested compounds (final concentration: 100 μM) against CD38 hydrolase activity using e-NAD as the substrate. ( b ) Quantification of hydrolytic product levels after 10 min of reaction across experimental groups. ( c ) Inhibition curves of the tested compounds (final concentration: 50 μM) against CD38 cyclase activity using NGD as the substrate. ( d ) Quantification of cyclized product levels after 10 min of reaction across groups. ( e – g ) Dose-dependent inhibition of CD38 hydrolase by Fenbendazole and Oxibendazole. Dose–response curve and corresponding IC 50 value for Fenbendazole ( f ) and Oxibendazole ( h ) against human CD38 hydrolase activity. Data points represent the mean ± SD of triplicate measurements. Calculated IC 50 values are indicated within each panel.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: Activity Assay, Analogues, Inhibition, Concentration Assay

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: Schematic diagram of in silico predicted key CD38–ligand interactions at the binding pocket. Cartoon representations of CD38 in complex with Topiroxostat ( a ), Fenbendazole ( d ), and Oxibendazole ( g ). The protein is depicted as a rainbow-colored cartoon, while the small molecules are shown as stick-and-ball models. In silico predicted three-dimensional representations showcasing the binding modes of CD38 with Topiroxostat ( b ), Fenbendazole ( e ), and Oxibendazole ( h ). Carbon atoms are shown in deep cyan, sulfur in yellow, oxygen in red, nitrogen in slate, and hydrogen in white. In silico predicted a two-dimensional schematic representation of the binding mode of CD38 in complex with Topiroxostat ( c ), Fenbendazole ( f ), and Oxibendazole ( i ). The color coding for the different types of intermolecular interactions is provided at the bottom of the figures.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: In Silico, Binding Assay

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: Structural diversity of Fenbendazole-based benzimidazole analogues. ( a ) Chemical formula illustrates the structural variations at the R1 and R2 positions of the Fenbendazole scaffold among the selected benzimidazole derivatives. ( b – j ) Details of individual structures are provided.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: Analogues

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: SPR binding analysis of Fenbendazole (4) derivatives to the extracellular domain of human CD38. Top panels ( a – f ) show the binding sensorgrams for each compound at the indicated concentrations, with each concentration represented by a distinct colored curve. Bottom panels display the corresponding equilibrium binding isotherms fitted to determine binding affinity; the calculated K D value is annotated on each plot. The chemical structure of each analyzed compound is provided adjacent to its binding data to aid in structure–activity relationship analysis.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: Binding Assay, Concentration Assay, Activity Assay

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: Inhibitory Activity of Fenbendazole Analogues on CD38 Enzymatic Functions. ( a ) Inhibition curves of the tested compounds (final concentration: 100 μM) against CD38 hydrolase activity using e-NAD as the substrate. ( b ) Quantification of hydrolytic product levels after 10 min of reaction across experimental groups. ( c ) Inhibition curves of the tested compounds (final concentration: 50 μM) against CD38 cyclase activity using NGD as the substrate. ( d ) Quantification of cyclized product levels after 10 min of reaction across groups. ( e – g ) Dose-dependent inhibition of CD38 hydrolase by Fenbendazole and Oxibendazole. Dose–response curve and corresponding IC 50 value for Fenbendazole ( f ) and Oxibendazole ( h ) against human CD38 hydrolase activity. Data points represent the mean ± SD of triplicate measurements. Calculated IC 50 values are indicated within each panel.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: Activity Assay, Analogues, Inhibition, Concentration Assay

Journal: Molecules

Article Title: Rapid Discovery of CD38 Inhibitor via DNA-Encoded Natural Product Library Screening

doi: 10.3390/molecules31050864

Figure Lengend Snippet: Schematic diagram of in silico predicted key CD38–ligand interactions at the binding pocket. Cartoon representations of CD38 in complex with Topiroxostat ( a ), Fenbendazole ( d ), and Oxibendazole ( g ). The protein is depicted as a rainbow-colored cartoon, while the small molecules are shown as stick-and-ball models. In silico predicted three-dimensional representations showcasing the binding modes of CD38 with Topiroxostat ( b ), Fenbendazole ( e ), and Oxibendazole ( h ). Carbon atoms are shown in deep cyan, sulfur in yellow, oxygen in red, nitrogen in slate, and hydrogen in white. In silico predicted a two-dimensional schematic representation of the binding mode of CD38 in complex with Topiroxostat ( c ), Fenbendazole ( f ), and Oxibendazole ( i ). The color coding for the different types of intermolecular interactions is provided at the bottom of the figures.

Article Snippet: Fenbendazole analogues were also obtained from commercial sources as follows: Albendazole (TargetMol, China, #T6372), Oxibendazole (MedChemExpress, USA, #HY-B0299), Parbendazole (MedChemExpress, USA, #HY-115364), Bendamustine (Cayman, Tianjin, China, #23693), Mebendazole (MedChemExpress, USA, #HY-17595), Flubendazole (J&K, Beijin, China, #129961), Oxfendazole (Aladdin, Shanghai, China, # O279005), Nocodazole (Beyotime, Shanghai, China, #S1765), and Thiabendazole (Yeasen, Shanghai, China, #60261ES76).

Techniques: In Silico, Binding Assay