Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study

Table 11 H-bond and hydrophobic interaction between high binding score compounds and receptor

Target Protein	Hydroxytyrosol H-bond	Hydroxytyrosol Hydrofobic	Oleuropein H-bond	Oleuropein Hydrofobic	Pinoresinol H-bond	Pinoresinol hydrofobic
1O8A	TYR62, PRO515, SER516	ASN85, ARG124, LEU139, LEU140	ASN66, ASN70, HIS353, ALA354, ALA356, ASP358, HIS387, TYR394, HIS410, HIS513	–	HIS353, ALA354, SER422, ASP453,	VAL379, VAL380, HIS383, MET450, TYR523
	Apigenin H-bond	Apigenin Hydrofobic			Cardiovasculer Inhibitors H-bond	Cardiovasculer Inhibitors Hydrofobic
	GLY404	LYS118, MET223, GLU403, PRO407, PHE570			ASN277, GLN281	HIS383, VAL379
Target Protein	Hydroxytyrosol H-bond	Hydroxytyrosol Hydrofobic	Oleuropein H-bond	Oleuropein Hydrofobic	Pinoresinol H-bond	Pinoresinol Hydrofobic
4YAY	TYR62, ASN66, GLU143	ASN85	ALA21, TYR35, PRO285	ILE288	ASP281	TRP84, TYR92, VAL108, ILE288
	Apigenin H-bond	Apigenin Hydrofobic			Cardiovasculer Inhibitors H-bond	Cardiovasculer Inhibitors Hydrofobic
					–	TRP84, VAL108, ALA181, MET284, ILE288

ISSN: 2661-801X