Table 4 The molecular docking results of the polyaromatic compounds with the alcohol dehydrogenase protein by PyRx.

From: Exploration of alcohol dehydrogenase EutG from Bacillus tropicus as an eco-friendly approach for the degradation of polycyclic aromatic compounds

Sr. no

Ligands

Binding affinity (Kcal/mol)

Rmsd/ub

Rmsd/lb

Ligand efficiency (kcal/mol/HA)

1

Indeno[1,2,3-cd] pyrene

− 10.3

5.426

1.121

0.468

2

Benzo[a]pyrene

− 10.0

5.452

1.096

0.50

3

Dibenz[a,h]anthracene

− 9.2

7.364

0.015

0.418

4

Chrysene

− 9.1

6.195

0.027

0.506

5

Pyrene

− 8.4

4.096

0.111

0.525

6

Phenanthrene

− 7.5

4.72

1.623

0.535

7

Anthracene

− 7.4

2.125

0.069

0.528

8

Fluorene

− 7.0

4.387

0.061

0.538

9

Dibenzothiophene

− 6.8

4.469

0.642

0.523

10

Naphthalene

− 5.7

4.015

0.011

0.57

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