Submitted: 17 Apr 2021
Revision: 12 Oct 2021
Accepted: 13 Oct 2021
ePublished: 29 Mar 2022
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Avicenna J Dent Res. 2022;14: 25-32.
doi: 10.34172/ajdr.2022.05
  Abstract View: 56
  PDF Download: 36

Original Article

Identification of Potential Anti-tooth-decay Compounds From Organic Cinnamic Acid Derivatives by Inhibiting Matrix Metalloproteinase-8: An In Silico Study

Amir Taherkhani 1 ORCID logo, Athena Orangi 2 ORCID logo, Shirin Moradkhani 3 ORCID logo, Alireza Jalalvand 4 ORCID logo, Zahra Khamverdi 2* ORCID logo

1 Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran
2 Dental Research Center, Department of Operative Dentistry, Dental School, Hamadan University of Medical Sciences, Hamadan, Iran
3 Department of Pharmacognosy, School of Pharmacy, Medicinal Plants and Natural Product Research Center, Hamadan University of Medical Sciences, Hamadan, Iran
4 Department of Influenza and Other Respiratory Viruses, Pasteur Institute of Iran, Tehran, Iran
*Corresponding Author: *Corresponding author: Zahra Khamverdi, Dental Research Center, Department of Operative Dentistry, Dental School, Hamadan University of Medical Sciences, Hamadan, Iran, Fax:+98-8138381085, Phone:+98-9183122095, Email: , Email: dr.zahra.khamverdi@gmail.com


Background: Matrix metalloproteinase-8 (MMP-8) is the most abundant member of the MMP family in human dentin. It takes a part in the normal physiology of tissue remodeling and wound healing, while the overexpression/hyperactivity of this protein leads to several oral disorders, including dental caries and peri-implant inflammation/diseases, and therefore, MMP-8 inhibition may have therapeutic effects. Accordingly, the current study aimed to identify potential MMP-8 inhibitors from cinnamic acid derivatives.

Methods: The binding affinity of cinnamic acid and its several derivatives to the MMP-8 active site were estimated using the AutoDock 4.0 software. The pharmacokinetics, toxicity, and bioavailability of top-ranked MMP-8 inhibitors were also predicted by utilizing bioinformatics web tools.

Results: Five of the studied components, including chlorogenic acid (CGA), caffeic acid 3-glucoside, rosmarinic acid, N-p-Coumaroyltyramine, and caffeic acid phenethyl ester (CAPE) demonstrated a salient affinity of binding to the MMP-8 catalytic site (∆Gbinding<-10 kcal/mol). It was estimated that these compounds can inhibit the MMP-8 at the nanomolar concentration, and therefore, were considered as top-ranked MMP-8 inhibitors. Finally, none of the top-ranked components revealed a considerable side effect and thus were found to be suitable for oral use.

Conclusions: The results of the present study suggested that CGA, caffeic acid 3-glucoside, rosmarinic acid, N-p-coumaroyltyramine, and CAPE might have protective effects on tooth decay and peri-implant inflammation/diseases.

Keywords: Cinnamic acid, Inhibitor, Matrix metalloproteinase-8, Molecular docking, Tooth caries, Tooth decay

Please cite this article as follows: Taherkhani A, Orangi A, Moradkhani S, Jalalvand A, Khamverdi Z. Identification of potential anti-tooth-decay compounds from organic cinnamic acid derivatives by inhibiting matrix metalloproteinase-8: an in silico study. Avicenna J Dent Res. 2022; 14(1):25-32. doi:10.34172/ajdr.2022.05
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