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. 2022 Jan 27;27(3):853. doi: 10.3390/molecules27030853

Figure 2.

Figure 2

Molecular modeling of cinnamon essential oil constituents docked with PTP1B. (A) PTP1B antagonist TPICOOH and essential oil compounds cinnamaldehyde, beta-caryophyllene, and eugenol docked in the active site of PTB1B. (B) Close view of PTB1B antagonist TPICOOH and essential oil compounds cinnamaldehyde, beta-caryophyllene, and eugenol docked in the active site of PTB1B, specifically, near residues ARG47, ASP48, PHE182, SER216, ALA217, GLY218, ILE219, GLY220, ARG221, and GLN266. (C) TPICOOH docked in the active pocket of PTB1B, with a binding affinity of −9.7 kcal/mol. (D) Cinnamaldehyde docked in the active pocket of PTB1B, with a binding affinity of −6.5 kcal/mol. (E) Beta-caryophyllene docked in the active pocket of PTB1B, with a binding affinity of −5.6 kcal/mol. (F) Eugenol docked in the active pocket of PTB1B, with a binding affinity of −6.0 kcal/mol.