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Table 3 Result of the binding scores of isolated compounds/ciprofloxacin with active site of receptor (PDB: 3HO8)

From: Coumarin and fatty alcohol from root bark of strychnos innocua (delile): isolation, characterization and in silico molecular docking studies

Ligands

Binding Score (Kcal/mol)

Protein interaction

Types of interaction

Bond distance Å

Umbelliferone

− 5.6

TYR400

Conventional

Hydrogen bond

Pi-Alkyl

2.43

 

GLY408

3.25

 

LYS518

5.21

2,13-octadecadien-1-ol

− 4.7

PRO410

Alkyl

4.25

 

PRO410

 

4.97

 

PRO410

 

4.06

 

LYS519

 

4.50

 

LYS519

 

4.30

 

LEU926

 

5.27

 

TYR400

Pi-Alkyl

4.98

 

TYR923

 

5.46

 

PHE409

 

4.90

 

TYR400

 

4.93

Ciprofloxacin

− 6.6

PRO410

Pi-Sigma

3.70

 

PHE934

Pi-Alkyl

5.28

 

PHE409

 

5.12

 

PRO410

 

5.06

 

LYS518

Alkyl

4.14

 

PRO410

 

5.15

 

ASN403

Conventional

Hydrogen bond

2.73