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

Table 7 Docking study of the most abundant compounds in the C. verum bark EO against MAO-A

Compound	Gold score	Residues	Interactions
δ-Cadinene	47.31	Ile180	Alkyl
		Ile180	Alkyl
		Ile180	Pi-Alkyl
		Phe208	Alkyl
		Phe208	Alkyl
		Cys323	Alkyl
		Cys323	Pi-Alkyl
		Ile335	Pi-Alkyl
		Ile335	Alkyl
		Leu337	Pi-Alkyl
		Leu337	Pi-Alkyl
		Leu337	Alkyl
t-Cadinol	46.96	Tyr69	Alkyl
		Ile207	H-Bonding
		Ile335	Alkyl
		Ile335	Pi-Alkyl
		Leu337	Alkyl
		Leu337	Pi-Alkyl
		Met350	Alkyl
		Tyr407	Alkyl
		Tyr407	Alkyl
		Tyr444	Alkyl
		Phe352	Alkyl
		Gln215	Unfavourable
(E)-Cinnamaldehyde	36.37	Tyr407	Van der Waals
Cinnamaldehyde dimethyl acetal	52.21	Tyr69	H-Bonding
		Phe208	Pi-Pi T-Shaped
		Ile335	Pi-Sigma
		Leu337 Tyr407 Phe352	Pi-alkyl H-Bonding H-Bonding
(E)-Cinnamic acid	46.43	Asn181	H-Bonding
		Tyr444	H-Bonding
		Tyr444	H-Bonding
		Leu337	Pi-Alkyl
		Ile335	Pi-Alkyl
		Met350	Pi-Sulfur
α-Copaene	43.60	Tyr407	Alkyl
		Tyr407	Alkyl
		Tyr444	Alkyl
		Tyr69	Alkyl
		Phe352	Alkyl
		Phe352	Alkyl
		Leu337	Alkyl
		Ile335	Alkyl
		Ile335	Pi-Alkyl
		Ile335	Alkyl
		Ile335	Pi-Alkyl
		Ile180	Alkyl
		Ile180	Pi-Alkyl
		Phe208	Alkyl
α-Muurolene	45.46	Tyr407	Alkyl
		Ile180	Alkyl
		Ile180	Pi-Alkyl
		Phe208	Alkyl
		Phe208	Pi-Alkyl
		Ile325	Alkyl
		Ile335	Alkyl
		Ile335	Pi-Alkyl
		Val210	Alkyl
		Phe352	Pi-Alkyl
		Ile337	Pi-Alkyl
		Ile337	Alkyl
		Met350	Unfavourable
		Met350	Unfavourable

ISSN: 2662-7671