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Table 5 Docking study of the most abundant compounds in the C. verum bark EO against BChE

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

Compound

Gold score

Residues

Interactions

δ-Cadinene

49.89

Trp82

Pi-Alkyl

  

Trp82

Pi-Alkyl

  

Trp82

Pi-Alkyl

  

Trp82

Pi-Alkyl

  

Tyr128

Pi-Alkyl

  

His438

Pi-Alkyl

t-Cadinol

53.46

Trp82

Pi-Alkyl

  

Trp82

Pi-Sigma

  

Ala328

Alkyl

  

His438

Alkyl

(E)-Cinnamaldehyde

44.42

Trp82

Pi-Pi Stacked

  

His438

Pi-Pi Stacked

Cinnamaldehyde dimethyl acetal

48.17

Trp82

Pi-Pi Stacked

  

Trp332

H-Bonding

(E)-Cinnamic acid

54.52

Asp70

H-Bonding

  

Trp82

Trp332

His438

Pi-Pi Stacked

H-Bonding

Pi-Pi Stacked

α-Copaene

49.48

Trp82

Pi-Alkyl

  

Trp82

Pi-Alkyl

  

Trp82

Pi-Alkyl

  

Trp82

Alkyl

  

Trp82

Alkyl

  

Trp430

Pi-Alkyl

  

Ala328

Pi-Alkyl

  

Ala328

Alkyl

  

Phe329

Alkyl

  

Tyr332

Alkyl

α-Muurolene

48.53

Trp82

Pi-Alkyl

  

Trp82

Alkyl

  

Trp82

Pi-Sigma

  

Tyr440

Alkyl

  

Ala328

Alkyl

  

Ala328

Pi-Alkyl

  

Phe329

Alkyl

  

His438

Pi-Alkyl

  

His438

Alkyl