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Organic and Medicinal Chemistry Letters

Table 2 Comparative docking simulation result of selected polyphenols, FAD, NADPH and beta-NADH with Human NADH-cytochrome b5 reductase using Glide docking simulation software

From: Plant polyphenols as electron donors for erythrocyte plasma membrane redox system: validation through in silico approach

Serial number

Ligands

GScore

Lipophilic EvdW

HBond

Electro

1

FAD

-12.18

-5.07

-2.14

-0.71

2

NADPH

-10.86

-4.45

-2.13

-0.68

3

beta-NADH

-10.48

-4.43

-1.72

-0.79

4

EGCG

-9.10

-4.13

-1.33

-0.51

5

Catechin

-7.83

-4.41

-1.75

-0.95

6

Quercetin

-7.82

-4.19

-1.58

-0.94

7

Epicatechin

-7.57

-3.12

-1.33

-1.07

8

Resveratrol

-4.29

-3.8

-1.5

-0.54

  1. Where GScore: It is GlideScore called as Docking Score
  2. LipophilicEvdW: It is term derived from hydrophobic grid potential and fraction of the total protein-ligand Van der Waals energy; HBond: Hydrogen-bonding term.
  3. Electro: This term represents Electrostatic rewards
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