Analysis Interaction of Glucosyltransferase Inhibitor of Caries from Fatty Acid by Molecular Docking Simulation

Authors

  • Alfred Pakpahan Trisakti University
  • Fadilah University of Indonesia

Keywords:

Glucosyltransferase(GTF), Fatty acid, Caries, Docking simulation

Abstract

The most common human oral disease is the oral infection dental caries.   Dental caries mostly caused by Streptococcus mutans that produces extracellular glucosyltransferases (GTFs) that synthesized glucan from sucrose. These glucan is important in determining the permeability properties and adhesiveness of dental plaque. In order to prevent synthesis of glucan formation, inhibitor substances is needed to block the activity of enzyme glucosyltransferase. Nowdays the enzyme inhibitors are used to prevent dental plaque formation are  not  optimally effective,  so  the  new emerge  natural  substances is need  to develop. In this research, we  have conducted in- silico study to analysis of  Oleic acid, Palmitic acid, linoleic acid and linolenic acid from coconut oil, which has a role as GTFs inhibitor of dental caries. The docking result identified that oleic acid have greater affinity and ability to inhibit of GTFs, this affinity oleic acid complexs is 7.262 µM and energy minimized is -5.6863 Kcal/mol . They have residues contact of OH binding to GTFs are 2 formed hydrogen binding in catalytic site lys228 with score 28.7 % and H  distance 2.61 Ao , gly315 with score 35.8 % and H distance 2.77 Ao. The docking result showed that oleic acid has better binding energy and affinity than other bioactive compounds.

Author Biographies

Alfred Pakpahan, Trisakti University

Faculty of Dentistry

Fadilah, University of Indonesia

Departement of Chemistry, Faculty of Medicine

References

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Published

2011-10-31

How to Cite

Pakpahan, A. ., & Fadilah. (2011). Analysis Interaction of Glucosyltransferase Inhibitor of Caries from Fatty Acid by Molecular Docking Simulation. Proceeding ICBB (The International Conference on Bioscience and Biotechnology), 1(1), A1-A5. Retrieved from https://sunankalijaga.org/prosiding/index.php/icbb/article/view/145

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