Table 5 Molecular docking score, Hydrogen binding, hydrophobic and electrostatic interactions with distances in Angstrom for investigated ligands using protein target 1AJ6.

From: Antioxidant and antimicrobial effects of essential oils from two salvia species with in vitro and in silico analysis targeting 1AJ6 and 1R4U proteins

Ligands with 1AJ6

Binding Affinity, ΔG (kcal/mol)

Hydrogen-Binding interaction, Residue (Distance Å)

Hydrophobic Interaction, Residue (Distance Å)

Electrostatic interaction, Residue (Distance Å)

Camphor

− 4.4

–

ARG19 (4.34)

–

β-Thujone

− 5.1

ARG76 (3.05)

ILE78 (5.05)

–

  

GLY77 (1.90)

  

Eucalyptol

− 4.7

GLY119 (3.47)

ILE94 (5.45)

–

   

ALA100 (3.90)

 

α-Pinene

− 4.4

–

ILE94 (4.68)

–

   

ALA100 (4.26)

 
   

ALA100 (4.15)

 

Ledol

− 5.6

–

PHE41 (5.02)

–

   

ARG190 (4.35)

 

Thujone

− 5.1

–

ILE78 (5.38)

–

Camphene

− 4.2

–

ILE94 (5.29)

–

   

ALA100 (3.89)

 

Caryophyllene

− 5.7

–

PHE41 ((4.94)

–

13-Epimanool

− 6.1

ASP45 (2.18)

PHE41(4.85)

–

  

ARG190 (2.98) ARG190 (2.169)

PHE41 (5.38) ARG190 (4.12)

 

α-Humulene

− 5.8

–

PHE41 (4.65)

–

   

ARG190 (5.42)

 

Borneol

− 4.5

ALA100 (2.39)

ALA94 (4.85)

–

   

ALA100 (4.24)

 

Humulene epoxide-II

− 5.6

LYS189 (2.54)

–

–

Caryophyllene oxide

− 5.7

–

ILE78 (4.91)

–

D-Limonene

− 5.4

–

VAL43 (3.78)

–

   

ILE78 (5.49)

 
   

VAL120 (3.73)

 
   

VAL167 (3.99)

 

β-Pinene

− 4.2

–

ILE94 (4.62)

–

   

ALA100 (4.32)

 
   

ALA100 (4.29)

 

β-Myrcene

− 4.9

–

ALA47 (4.30)

–

   

ALA47 (4.00)

 
   

VAL71 (4.57)

 
   

ILE78 (4.94)

 

Fenchyl acetate

− 4.6

HIS99 (2.24)

–

–

  

SER121 (2.59)

  

1-Terpineol

− 5.4

HIS99 (2.24)

–

–

  

SER121 (2.59)

  

Iso-aromadendrene epoxide

− 6.4

–

PHE41 (4.96)

–

   

ILE186 (4.87)

 
   

LYS189 (4.20)

 
   

ARG190 (4.61)

 

Humulenol-II

− 6.0

–

HIS38 (4.66)

–

   

PHE41 (5.39)

 
   

ILE86 (5.15)

 
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