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. 2021 Dec 13;2021:4133876. doi: 10.1155/2021/4133876

Table 3.

Docking score results for porcine pancreatic amylase (PDB ID: 1OSE) receptor and selected ligands.

S.N. Ligand Docking score (kcal/mol) Binding features (H-bond length in Å) with active site residue
1. Acarbose -8.0 ASP-300 (2.40 Å), HIS-305 (2.73 Å), ASP-197 (2.70 Å), GLN-63 (2.07 Å)
2. Balanophonin -8.3 ARG-195 (2.73 Å), ASP-300 (2.48 Å), TRI-59 (2.27 Å), GLN-63 (2.27 Å)
3. Catunaregin -8.1 ASP-300 (2.51 Å, 4.11 Å), HIS-299 (2.47 Å), ARG-195 (2.56 Å)
4. β-Sitosterol -8.9 ASP-300 (2.45 Å), GLU-233 (2.62 Å)
5. Medioresinol -8.5 HIS-201 (2.94 Å), TYR-151 (2.88 Å), HIS-305 (2.29 Å), GLN-63 (2.47 Å)
6. Morindolide -6.0 GLU-233 (2.45 Å), ASP-300 (2.71 Å)
7. Scopoletin -6.3 ASP-300 (2.27 Å), HIS-305 (2.73 Å)