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. 2021 Oct 2;22(19):10693. doi: 10.3390/ijms221910693

Figure 4.

Figure 4

2D (left) and 3D (right) of tomatidine (A) and patchouli alcohol (B) with the active site of 5F1A. (A): Tomatidine-COX-2 (PDB ID: 5F1A) (Gold Fitness Score 43.64); Type of binding: van der Waals: Leu390, Leu391, Gln203, Val447, Gln454, Thr212, Asn382, Phe210, Tyr385, Thr206, Trp387, Phe198;Pi-Sigma: His214; Pi-Alkyl: His388, His386, His207, Ala199, Ala202, His214. (B): Patchouli alcohol-COX-2 (PDB ID: 5F1A) (Gold Fitness Score 27.73); Type of binding: van der Waals: Phe210, Lys2111, Thr212, Asn382, Tyr148, Ser451, Gln454; Alkyl/Pi-Alkyl: His214, His386, His388, Val447, His207.