Table 9.

Active site interacting residues, distance (Å) and binding affinity (Kcal/mol) of phytochemical constituents of T. pallidus with 6QME.

Interaction of EOs from T. pallidus with 6QME	Residues	Types of interaction	Bond distance (Å)	Binding affinity (Kcal/mole)
p-cymene	ALA366	Hydrophobic	3.586	− 5.2
Santolina triene	ALA366	Hydrophobic	3.915	− 4.7
	VAL465	Hydrophobic	4.314
ɤ-terpinene	TYR572	Hydrophobic	3.625	− 5.2
	TYR334	Hydrophobic	4.655
	TYR334	Hydrophobic	4.338
	ALA556	Hydrophobic	5.320
Sabinene hydrate	ALA366	Hydrophobic	3.915	− 5.8
	VAL465	Hydrophobic	4.314
Linalool oxide	ILE416	Hydrogen bond	1.959	− 6.2
Borneol	ILE559	Hydrogen bond	2.177	− 6.1
	ALA366	Hydrophobic	4.791
Terpinen-4-ol	ALA366	Hydrophobic	5.141	− 5.7
	ILE559	Hydrophobic	5.35
Thymol	LEU365	Hydrogen bond	2.603	− 5.9
	ILE416	Hydrogen bond	2.495
	ALA556	Hydrophobic	3.774
	ARG415	Hydrophobic	3.968
	ARG415	Hydrophobic	5.144
	ALA556	Hydrophobic	5.218
Caryophyllene	ALA366	Hydrophobic	4.179	− 7.5
Himachalene	ALA366	Hydrophobic	4.797	− 7.1
Caryophyllene oxide	ALA366	Hydrophobic	4.941	− 7.9
Trans-cadinol	ILE559	Hydrogen bond	2.013	− 7.0
	CYS368	Hydrophobic	5.128
	ALA466	Hydrophobic	4.839
	VAL467	Hydrophobic	5.439
	ALA607	Hydrophobic	4.947
	CYS368	Hydrophobic	4.679
	VAL369	Hydrophobic	4.952
	VAL420	Hydrophobic	4.333