Evaluation of Some Benzo[g]Quinazoline Derivatives as Antiviral Agents against Human Rotavirus Wa Strain: Biological Screening and Docking Study

Figures

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  Figure 1. The target benzo[g]quinazolines 1–16.

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  Figure 2. Structural modification on benzoquinazolines. Increase in the activity accompanied by inserting methyl group at position 3; Replacing C = S by S-Bn substituted as in case compound 9 resulted in increasing the activity; Replacing C = S by -NH-NH2 as in case compound 16 resulted in increasing the activity in regards to compounds 14 and 15; Presence of electron donating/withdrawing groups produced a variety of activity as in 8, 6 and 9.

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  Figure 3. Predicted binding pocket of the Human rotavirus strain Wa by MOE-2015.10 a co-crystallized ligand atom that is present in the pocket.

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  Figure 4. Human rotavirus ligand interaction diagram (2DWR). Active site residues: polar residues pink, hydrophobic residues green, acidic residues red, basic residues blue. Green and blue arrows represent hydrogen bonding to sidechain and backbone atoms. (A,B): 2D and 3D for interactions of compound 1; (C,D): 2D and 3D for interactions of compound 3; (E,F): 2D and 3D for interactions of compound 9; (G,H): 2D and 3D for interactions of compound 16.

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  Figure 5. Interactions between ligands and proteins. (A) Surface representation of the Human rotavirus strain Wa (PDB ID: 2DWR), in three-dimensional representation, with an overlay of studied compounds (1, 3, 9, and 16) at the active site of the enzyme (polar, hydrophobic, and exposed surfaces colored as pink, green, and red, respectively); (B) Predicted binding poses of docked ligands (sticks) with an overlay, only residues located within a 5Å radius of bound ligands are displayed (lines). The hydrogen bond is shown by black dashed lines.