Fig 1.
GDP fucose interactions with (A) native, and (B) mutated 3ZY5.
Fig 2.
NLC Interactions with (A) native, and (B) mutated 1W3F.
Fig 3.
Interactions of NEM with donor active site 3ZY5.
3D Ligand interactions diagram: Black dashed lines represent hydrogen bonding.
Fig 4.
Interactions of NEM with acceptor active site 3ZY5.
3D Ligand interactions diagram; black dashed lines represent hydrogen bonding.
Fig 5.
Interactions of compound 1 with (A) donor and (B) acceptor active site. 3D Ligand Interactions diagram; blue color dashed lines showing π-π stacking bond, while black represents hydrogen bonds.
Fig 6.
Interactions of compound 2 with (A) donor and (B) acceptor site. 3D Ligand interactions diagram; black dashed lines show hydrogen bonds; green dashed lines indicate π-cation interactions.
Fig 7.
Interactions of compound 3 with (A) donor and (B) acceptor site. 3D Ligand interactions diagram; black dashed lines indicate hydrogen bonds; green dashed lines indicate π-cation interactions, while blue show π-π stacking interactions.
Fig 8.
Interactions of compound 4 with (A) donor and (B) acceptor active site. 3D Ligand interactions diagram; black dashed lines represent hydrogen bonds.
Fig 9.
Interactions of compound 5 with the (A) donor and (B) acceptor domain of FUT2. 3D Ligand interactions diagram; blue dashed lines indicate π-π stacking bond, while black dashed lines show hydrogen bonding.
Fig 10.
Interactions of compound 26 with the (A) donor and (B) acceptor domain FUT2. 3D Ligand interactions diagram; green dashed lines indicate π-cation bond, while black dashed lines represent hydrogen.
Fig 11.
Interactions of compound 27 with the (A) donor and (B) acceptor domain of FUT2. 3D Ligand interactions diagram; black dashed lines representing hydrogen bonding bond.
Fig 12.
Interactions of compound 28 with the (A) donor and (B) acceptor domain of FUT2. 3D Ligand interactions diagram; blue dashed lines indicate π-π stacking bond while black dashed lines show hydrogen bond.
Fig 13.
Interactions of compound 29 with the (A) donor and (B) acceptor domain of FUT2. 3D Ligand interactions diagram; Compound 29 for both Domains (donor, acceptor) have no interaction.
Fig 14.
(A) Reference 1H-NMR spectrum of GDP- Fucose. (B) Difference spectrum of GDP- Fucose with the enzyme.
Fig 15.
(A) Reference 1H-NMR spectrum of standard inhibitor N-Ethylmaleimide. (B) Difference spectrum of N-Ethylmaleimide with the enzyme.
Fig 16.
(A) Reference 1H-NMR spectrum of ligand 1. (B) Difference spectrum of ligand 1 with the enzyme.
Fig 17.
(A) Reference 1H-NMR spectrum of ligand 2. (B) Difference spectrum of ligand 2 with enzyme.
Fig 18.
(A) Reference 1H-NMR spectrum of ligand 3. (B) Difference spectrum of ligand 3 with the enzyme.
Fig 19.
(A) Reference 1H-NMR spectrum of ligand 4. (B) Difference spectrum of ligand 4 with the enzyme.
Fig 20.
(A) Reference 1H-NMR spectrum of ligand 5. (B) Difference spectrum of ligand 5 with enzyme.
Fig 21.
(A) Reference 1H-NMR spectrum of ligand 26. (B) Difference spectrum of ligand 26 with enzyme.
Fig 22.
(A) Reference 1H-NMR spectrum of ligand 27. (B) Difference spectrum of ligand 27 with enzyme.
Fig 23.
(A) Reference 1H-NMR spectrum of ligand 28. (B) Difference spectrum of ligand 28 with the enzyme.
Fig 24.
(A) Reference 1H-NMR spectrum of ligand 29. (B) Difference spectrum of ligand 29 with the enzyme.
Table 1.
Fragments absorption, bioavailability, and toxicity prediction, followed by Lipinski’s rule of five.