Table 1 Molecular docking results between selected ligands and Keap1.

From: Hybridisation of in silico and in vitro bioassays for studying the activation of Nrf2 by natural compounds

No.

Substances

ID

Docking score

Amino acid residues

1

Kaempferol-3-O-(2’,6’-di-O-trans-p-coumaroyl)- β -D-glucopyranoside

416

− 10.4

Ala366; Val420; Val465; Ala466; Val467; Val514; Val606

2

3″,4″-Diacetylafzelin

720

− 9.2

Arg326; Ala366; Gly367; Val369; Ala466; Val514; Val606

3

Kaempferol- 3-O-rutinoside

903

− 10.4

Arg326; Val418; Val465; Ala466; Val512; Val514; Val561

4

1,6-digalloylglucopyranoside

904

− 10.4

Gly367; Arg415; Thr560; Val561; Val604; Val606; Ala607; Val608

5

Quercetin-3-O-glucopyranoside

905

− 9.5

Ala366; Gly367; Val420; Ala466; Val467;

6

Kaempferol-3-O-rhamnoside

718

− 9.4

Val420; Val465; Thr560; Val561; Val606; Val608

7

β-Sitosterol-3-O-β-D-glucopyranoside

813

− 10.8

Leu365; Gly367; Val418; Val512; His516; Ile559; Val561

8

Niranthin

907

− 8.1

Val465; Ala510; Gly558; Ile559; Val561; Thr560; Val604; Val606; Ala607

9

Kaempferol-3-O-(4-O-acetyl- -L-rhamnopyranoside)

717

− 8.4

Arg326; Val420; Val467; Cys513; Ile559; Thr560; Val561; Val608

10

Kaempferol 3-(2″,4″-diacetylrhamnoside)

716

− 8.1

Arg326; Val369; Val420; Val465; Ala466; Val467; Thr560; Val608

11

Phyllanthusiin D

911

− 8.3

Val514; Val561

12

Stigmast-7-en-3-ol

814

− 9.5

Ala366; Ala466

13

Geraniin

912

− 12.2

Val369; Val420; Val465; Asn469; Arg470; Val514; Val561; Val608

14

Corilagin

913

− 11.7

Arg326; Ala366; Val369; Ile416; Val418; Val467; Thr560; Ala607; Val608

15

(-)-epicatechin 3-O-gallate

918

− 9.7

Cys368; Val369; Cys513; Val514; Gly558; Ile559; Thr560; Ala607

16

Rutin

902

− 10.3

Arg326; Cys368; Val418; Val465; Ala466; Val512; Val514; Val561

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