N-Phenyl-3-sulfamoyl-benzamide derivatives as anti-hepatitis B virus agent candidates. Integrated computational studies

This study used a combined approach of atom-based 3D-QSAR modeling and molecular docking to investigate 44 N-phenyl-3-sulfamoyl-benzamide derivatives as potential inhibitors of the hepatitis B virus (HBV). The developed QSAR model demonstrated strong statistical robustness, with a good correlation coefficient for the training set (R2 = 0.94), a cross-validated coefficient (Q2cv = = 0.65), and a correlation coefficient for the test set (R2 = 0.85) using three PLS- -components. Contour maps explained the modified areas within the compounds, clarifying hydrogen bond donors, hydrophobic interactions and electrostatic effects. The docking studies supported the findings of the 3D-QSAR model and explained the molecule?s interactions with the receptors. Overall, the model and the docking analysis provide valuable insights into designing molecules with enhanced activity against the hepatitis B virus.