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. 2024 Aug 16;25(16):8944. doi: 10.3390/ijms25168944

Table 2.

Molecular docking of GLUT4 with the main chemical compounds in RDR.

Compound Name AutoDock Score (kcal/mol) Hydrogen Bond Interactions Hydrophobic Interactions
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-(=DDMP) −5.5 384-HIS, 386-LYS, 387-ASN, 480-GLY 479-ILE
1,2,3-Benzenetriol
(=Pyrogallol)
−5.6 36-ASN, 144-ARG -
D-Allose −6.9 56-THR, 110-TYR,
400-ARG
-
Dibutyl phthalate −5.7 56-THR 110-TYR, 143-TYR, 175-ILE, 327-PRO, 396-LEU, 400-ARG, 402-VAL,
483-PRO
n-Hexadecanoic acid (=Palmitic acid) −6.3 54-GLY, 436-THR 70-ILE, 110-TYR, 175-ILE, 327-PRO, 396-LEU,
402-VAL, 459-LEU
9,12-Octadecadienoic acid (Z,Z)-
(=Linoleic acid)
−6.0 56-THR 106-PRO, 110-TYR, 175-ILE, 327-PRO, 396-LEU, 402-VAL, 459-LEU,
483-PRO
Oleic acid −5.7 - 110-TYR, 327-PRO, 396-LEU, 400-ARG, 402-VAL, 459-LEU, 483-PRO
Octadecanoic acid
(=Stearic acid)
−5.7 110-TYR 175-ILE, 327-PRO, 396-LEU, 400-ARG, 402-VAL, 459-LEU, 483-PRO