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. 2022 Jan 27;17(1):e0258980. doi: 10.1371/journal.pone.0258980

Table 1. Docking results of all the 5 sterols against COX-1 and -2 receptors.

Receptor with PDB IDs Ligand Binding affinity (kcal/mol) RMSD(Å) No. of H-bonds Amino acid residues forming H-bonds
COX-1 (3N8Z) Comp. 1 -7.64 1.28 3 ASP-135, ASP-158
Comp. 2 -6.36 1.43 1 GLU-326
Comp. 3 -7.79 1.09 1 ASP-158
Comp. 4 -7.85 1.08 0 None
Comp. 5 -6.44 1.69 1 LEU-115
COX-2 (5F1A) Comp. 1 -8.49 0.88 2 GLY-225, TYR-373
Comp. 2 -8.33 1.82 2 ASN-375
Comp. 3 -8.72 1.06 1 GLY-225
Comp. 4 -9.02 1.43 1 GLY-225
Comp. 5 -6.97 1.83 2 ARG-120, GLU-524