Cinnamomum verum J. Presl. Bark essential oil: in vitro investigation of anti-cholinesterase, anti-BACE1, and neuroprotective activity

Table 8 Docking study of the most abundant compounds in the C. verum bark EO against MAO-B

Compound	Gold score	Residues	Interactions
δ-Cadinene	50.37	Leu164	Alkyl
		Leu164	Alkyl
		Trp119	Alkyl
		Leu167	Alkyl
		Ile316	Alkyl
		Ile316	Pi-Alkyl
		Phe168	Alkyl
		Phe168	Alkyl
		Cys172	Pi-Alkyl
		Leu171	Pi-Alkyl
		Leu171	Alkyl
		Tyr326	Pi-Alkyl
		Tyr326	Alkyl
		Ile199	Alkyl
		Ile199	Alkyl
		Ile199	Pi-Alkyl
t-Cadinol	46.64	Leu88	Alkyl
		Pro104	Alkyl
		Pro104	Alkyl
		Phe103	Alkyl
		Phe103	Pi-Alkyl
		Leu164	Alkyl
		Leu164	Pi-Alkyl
		Ile199	Pi-Alkyl
		Trp199	Alkyl
		Trp199	Pi-Alkyl
		Ile316	Pi-Alkyl
		Tyr326	Pi-Alkyl
(E)-Cinnamaldehyde	46.25	Leu164	Pi-Alkyl
		Ile199	H-Bonding
		Ile316	Pi-alkyl`
		Tyr326	H-Bonding
Cinnamaldehyde dimethyl acetal	52.57	Ieu171	Pi-Sigma
		Cys172	Pi-Sulfur
		Ile199	Pi-alkyl`
		Tyr326	Pi-Pi T-shaped
(E)-Cinnamic acid	51.41	Pro102	H-Bonding
		Leu164	Pi-Alkyl
		Leu167	Pi-Alkyl
		Phe168	Pi-Pi T-shaped
		Ile199	Pi-Alkyl
		Ile316	Pi-Alkyl
		Tyr326	H-Bonding
		Trp119	Pi-Alkyl
α-Copaene	50.05	Phe168	Pi-Alkyl
		Phe168	Alkyl
		Cys172	Alkyl
		Leu171	Pi-Alkyl
		Leu171	Alkyl
		Leu171	Alkyl
		Leu167	Alkyl
		Leu167	Alkyl
		Leu164	Pi-Alkyl
		Ile199	Alkyl
		Ile199	Alkyl
		Ile199	Pi-Alkyl
		Ile316	Alkyl
		Ile316	Alkyl
		Ile316	Pi-Alkyl
		Ile316	Pi-Alkyl
α-Muurolene	51.32	Leu167	Alkyl
		Leu164	Alkyl
		Phe168	Alkyl
		Leu171	Alkyl
		Leu171	Pi-Alkyl
		Cys172	Alkyl
		Ile199	Alkyl
		Ile199	Alkyl
		Ile199	Pi-Alkyl
		Ile199	Pi-Alkyl
		Ile316	Alkyl
		Ile316	Alkyl
		Ile316	Pi-Alkyl
		Tyr326	Alkyl

ISSN: 2662-7671