Bulletin of the National Research Centre

Table 4 Result of the binding scores of the isolated compounds/ciprofloxacin with target receptor (PDB: 2OZ6)

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	− 6.9	ARG75	Conventional Hydrogen bond	2.45
		GLY69		2.52
		GLU67		2.87
		LEU68		2.21
		SER76	Pi-Donor Hydrogen Bond	2.88
		ILE25	Pi-Alkyl	5.48
		ARG75		5.32
		LEU68		4.41
		ALA77		4.91
		ILE25		5.26
2,13-octadecadien-1-ol	− 5.7	ALA77	Conventional Hydrogen bond	2.59
		SER76		2.69
		LEU68	Alkyl	5.27
		ALA77		4.25
		ILE44		4.14
		LEU68		5.25
		ARG116		5.10
		ARG116		4.78
		ARG116		4.88
		ILE56		4.88
		ILE44		4.34
		ILE44		4.77
		ILE44		4.47
		LEU59		4.04
Ciprofloxacin	− 8.7	GLU57	Pi-Anion	4.48
		ILE44	Pi-Sigma	3.99
		ALA77	Carbon Hydrogen Bond	2.52
		LEU68	Alkyl	4.76
		ALA77		5.14
		ALA77		4.72
		ILE56		4.42
		ALA77		4.72
		ARG116	Pi-Alkyl	4.84
		LEU68		5.43
		ILE44		4.16
		THR120	Conventional Hydrogen bond	2.37
		GLY66		2.37

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