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Table 4 Protein-ligand interaction details of synthesized derivatives

From: Molecular docking, synthesis, kinetics study, structure–activity relationship and ADMET analysis of morin analogous as Helicobacter pylori urease inhibitors

Ligands

Interaction diagram

Interaction description

M2a

Hydrogen bond interaction: Glu 718, Ash 730, Lys 716, Val 744, Met 746

Hydrophobic interaction: Phe 712, Pro 717, Try 32, Val 36, Ala 37, Ala 16, Leu 13, Pro 743, Val 744, Met 746, Leu 839

M2b

Hydrogen bond interaction: Lys 709, Glu 718, Tyr 32, Val 744, Pro 717, Ash 730, Ser 421

Hydrophobic interaction: Pro 717, Phe 712, Tyr 32, Val 744, Val 36, Met 746, Ala 37, Ala 16, Leu 13, Leu 839

M2c

Hydrogen bond interaction: Phe 712, Val 744, Lys 716, Leu 839

Hydrophobic interaction: Phe 712, Phe 840, Leu 839, Phe 838, Tyr 837, Val 744, Pro 743, Ala 16, Leu 13, Ala 37, Val, 36, Tyr 32

M2d

Hydrogen bond interaction: Ash 730, Glu 742

Hydrophobic interaction: Phe 712, Pro 717, Tyr 32, Val 36, Ala 37, Pro 743, Val 744, Met 746, Leu 839, Phe 838, Leu 13, Ala 16

M2e

Hydrogen bond interaction: Val 744, Glu 742

Hydrophobic interaction: Trp 728, Phe 712, Met 746, Val 744, Pro 743, Leu 839, Tyr 32, Leu 13, Ala 16, Val 36, Ala 37

M2f

Hydrogen bond interaction: Glu 718, Glu 742

Hydrophobic interaction: Trp 728, Met 746, Phe 712, Val 744, Tyr 32, Pro 743, Val 36, Ala 37, Tyr 837, Leu 839

π–π stacking: Phe 712

M2g

Hydrogen bond interaction: Glu 742

Hydrophobic interaction: Pro 717, Phe 838, Leu 839, Phe 840, Met 746, Val 744, Val 36, Pro 743, Leu 13

π–cation interaction: Lys 716

M2h

Hydrogen bond interaction: Ser 421, Val 744

Hydrophobic interaction: Tyr 32, Leu 13, Val 36, Ala 37, Ala 16, Pro 717, Met 746, Val 744, Pro 743, Phe 838, Leu 839

M2i

Hydrogen bond interaction: Pro 717, Ser 421, Glu 742, Tyr 32, Ash 730, Lys 709

Hydrophobic interaction: Phe 712, Tyr 32, Met 746, Val 36, Val 744, Pro 743, Ala 37, Leu 13, Pro 717

M3

Hydrogen bond interaction: Ash 730, Val 744

Hydrophobic interaction: Phe 712, Tyr 32, Pro 717, Val 744, Met 746, Leu 839

M4

Hydrogen bond interaction: Tyr 32, Lys 716, Ser 421, Met 746

Hydrophobic interaction: Pro 717, Tyr 417, Tyr 32, Val 36, Val 744, Met 746, Pro 748, Trp 728

π–π stacking: Trp 728

π–cation interaction: Lys 716

M5

Hydrogen bond interaction: Val 744, Ash 730, Lys 716, Ser 421

Hydrophobic interaction: Phe 712, Tyr 32, Val 744, Met 746, Pro 717, Phe 838, Leu 839, Phe 840

M6

Hydrogen bond interaction: Lys 709, Glu 718, Glu 742

Hydrophobic interaction: Phe 712, Pro 717, Tyr 32, Val 36, Ala 37, Pro 743, Val 744, Met 746, Leu 839, Phe 839, Leu 13

π–cation interaction: Pro 717