Table 8 The finding extracted from Docking process of AEET with receptors in site-1 the large pocket of residues.

From: Gallic acid based green corrosion inhibitor for mild steel in 1 M HCl electrochemical and microbial assessment with theoretical validation

Ligand

Receptor

S score (kcal/mol)

RMSD (Å)

Bonds type among atoms of AEET and residues of active sites of receptors

AEET atoms

Atom receptor

receptor residues

Interaction bond type

Distance (Å)

Eint (kcal/mol)

AEET

4ZZT

− 8.486

1.504

O-13

OE-2

GLU-217

H-donor

2.68

− 3.1

5HWC

− 6.210

1.716

O-13

O

ASP-80

H-donor

2.97

− 3.0

6-ring

CA

TYR-83

Pi-H

3.72

− 0.6

5LJI

− 7.711

1.388

N-16

O

THR-58

H-donor

2.98

− 3.6

N-24

O

THR-58

H-donor

2.96

− 0.9

3T88

− 7.121

1.776

O-9

O

HIS-138

H-donor

3.13

− 0.8

O-11

O

LEU-200

H-donor

2.85

− 1.8

O-13

O

GLY-199

H-donor

2.74

− 1.4

N-16

O

ASP-142

H-donor

2.94

− 2.9

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