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. 2024 Jul 14;10(14):e34540. doi: 10.1016/j.heliyon.2024.e34540

Table 3.

Docking results of 4a-c docked into urease protein (PDB: 2QV3) from Helicobacter pylori.

Ligand S (kcal/mol) Type of interaction Ligand - Receptor Distance (Ao)
4a −5.3862 H-donor S41 - ASN 666 3.55
pi-H 5-ring - ASN 810 4.18
4b −5.5621 H-donor S44 - ASN 666 4.01
pi-H 5-ring - ASN 810 4.19
4c −5.7368 pi-H 6-ring - SER 714 3.46
pi-H 5-ring - ASN 810 4.34
Lansoprazole −5.3629 pi- H 6-ring - ASN 711 4.27