Molecular Docking Compounds of Cinnamaldehyde Derivatives as Anticancer Agents

Document Type : Research Articles


1 Faculty of Mathematic and Natural Sciences, Essential Oil Institute, Brawijaya University, Malang, Indonesia.

2 Laboratory of Biomedic, Faculty of Medicine, Brawijaya University, Malang, Indonesia.


Objective: Cinnamaldehyde (CM) has a molecular structure with the main reaction center of an aromatic ring which the bioactivity can be modified as an anticancer agent by substituting the groups in the ortho (o), meta (m), and para (p) position. The present study aimed to investigate the correlation of the cluster region that was substituted in CM on its activity for various anticancer receptors. Methods: The receptor types used in the test were 5FL6, 1HOV, 4GY7, 5EAM, 4XCU, 4EL9, and 4PQW. The suitability of the hydroxy (OH) and methoxy (OMe) groups, which were substituted, was studied based on the value of Ki, their interactions with metal cofactors, and the type of amino acid residues that function as cancer receptor inhibitors. The docking was conducted using AutoDock 4. Results: The study results showed that all derivative compounds (o, m, and p) –OH and –OMe CM commonly had better anticancer activities than CM. o-OH CM has the best activity against receptors 5FL6, 1HOV, 4GY7, 5EAM, and 4XCU, and m-OMe CM has better activity against the 4EL9 receptors when compared with other CM derivatives. Conclusion: Based on this study, the compound derived from CM, i.e. OHC, tends to show the best anticancer activity.


Main Subjects

Volume 22, Issue 8
August 2021
Pages 2409-2419
  • Receive Date: 12 February 2021
  • Revise Date: 03 July 2021
  • Accept Date: 13 August 2021
  • First Publish Date: 13 August 2021