Table 1 The Gibbs free binding energy (∆G_binding), RMSD value and two-dimensional (2D) molecular structure of the ten best ligands, including two standard ligands, from docking simulation

1

ZINC14262121

(Calbistrin C)

− 7.1685 kcal/mol

(3.4650)

−7.9228 kcal/mol

(2.3913)

2

ZINC56874155

(α-Lipomycin)

−7.0181 kcal/mol

(2.5151)

− 7.8387 kcal/mol

(1.7895)

3

ZINC85596639

((R)-4-(ethylamino)-5-(2-hydroxy-5-((2S,4S,6S)-4-hydroxy-6-(4-hydroxy-3-methoxyphenethyl)tetrahydro-2H-pyran-2-yl)-3-methoxyphenoxy)pentanoic acid)

−6.5605 kcal/mol

(2.2021)

− 7.4919 kcal/mol

(2.0385)

4

ZINC504747685 / ZINC218110007

(3-[(2Z)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoic acid)

−7.1475 kcal/mol

(1.5076)

−7.4020 kcal/mol

(1.8379)

5

ZINC85628951

(3-(((S)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl)methyl)-5-((5-((5R,7S)-5,7-dihydroxy-3-oxodecyl)-2-hydroxyphenoxy)methyl)pyrrolo[3,4-b]pyrrol-5-ium)

−7.2411 kcal/mol

(1.8548)

− 7.2843 kcal/mol

(1.7994)

6

ZINC85570811

(2,3-dihydroamentoflavone 7,4′-dimethyl ether)

− 6.1927 kcal/mol

(2.4844)

−7.2385 kcal/mol

(1.8455)

7

ZINC5431307

(Lappaol C)

− 6.5308 kcal/mol

(2.4881)

− 7.2291 kcal/mol

(2.0008)

8

ZINC24986227

(5-(2-(4-(3-chlorophenyl)piperazin-1-yl)ethoxy)-2-(5-methyl-4-phenyl-1H-pyrazol-3-yl)phenol)

− 6.3802 kcal/mol

(2.0664)

− 7.1857 kcal/mol

(2.1222)

9

ZINC85569343

((7aS,10S,11R,11aS)-2,6,10-trihydroxy-3-(4-hydroxy-3-(3-hydroxybenzyl)-5-isobutylphenyl)-11-(hydroxymethyl)-7a,10,11,11a-tetrahydro-1H,7H-pyrano[2,3-c]xanthen-1-one)

− 6.5689 kcal/mol

(1.7370)

−7.1604 kcal/mol

(1.7080)

10

ZINC85837484

(Rhusflavone)

− 6.8751 kcal/mol

(1.4505)

− 7.1453 kcal/mol

(1.6734)

S1

ZINC3873122

(Licochalcone A)

−5.0048 kcal/mol

(2.3374)

S2

ZINC3947479

(18β-Glycyrrhetinic Acid)

−5.0058 kcal/mol

(3.8390)