Table 10 Active site interacting residues, distance (Å) and binding affinity (Kcal/mol) of phytochemical constituents of O. grossii with 6QME.

Interaction of EOs from O. grossii with 6QME	Residues	Types of interaction	Bond distance (Å)	Binding affinity (Kcal/mole)
p-cymene	ALA366	Hydrophobic	3.586	− 5.2
ɤ-terpinene	TYR572	Hydrophobic	3.625	− 5.2
	TYR334	Hydrophobic	4.655
	TYR334	Hydrophobic	4.338
	ALA556	Hydrophobic	5.320
Cis-sabinene	ALA366	Hydrophobic	4.748	− 5.1
Eucalyptol	ALA366	Hydrophobic	5.327	− 5.8
α-campholenal	GLY464	Hydrogen bond	2.564	− 5.5
α-campholenal	ALA366	Hydrophobic	4.372	− 5.5
Isoborneol	ILE416	Hydrogen bond	2.753	− 6.1
	VAL463	Hydrogen bond	2.592
	GLY417	Hydrogen bond	3.561
	ALA366	Hydrophobic	5.239
Borneol	ILE559	Hydrogen Bond	2.177	− 6.1
Borneol	ALA366	Hydrophobic	4.791	− 6.1
isopulegone	ALA556	Hydrophobic	3.987	− 5.7
isopulegone	ARG415	Hydrophobic	3.951	− 5.7
Myrtenyl acetate	ALA366	Hydrophobic	4.030	− 6.6
Carvacrol	VAL418	Hydrogen bond	3.170	− 5.9
	VAL465	Hydrogen bond	2.389
	ALA366	Hydrophobic	3.759
Caryophyllene	ALA366	Hydrophobic	4.179	− 7.5
ɤ- Maaliene	ALA366	Hydrophobic	4.556	− 7.4
ɤ- Maaliene	ALA366	Hydrophobic	4.727	− 7.4
Caryophyllene oxide	ALA366	Hydrophobic	4.9411	− 7.9
Valencene	ALA366	Hydrophobic	3.831	− 7.2
co-crystallized ligand J6Q	SER508	Hydrogen bond	2.560	− 8.3
	SER602	Hydrogen bond	2.152
	ALA556	Hydrophobic	3.779
	TYR525	Hydrophobic	3.769
	TYR525	Hydrophobic	4.388
	TYR572	Hydrophobic	5.408
	ALA556	Hydrophobic	4.137

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