Proceeding ICBB (The International Conference on Bioscience and Biotechnology)
Volume 1, Number 1, October 2011
ISSN 2088-9771

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

Alfred PakpahanA, FadilahB
AFaculty of Dentistry, Trisakti University, Jakarta 11440, Indonesia
BFadilah, Departement of Chemistry, Faculty of Medicine, University of Indonesia, Jakarta 10340, Indonesia

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 A, 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.

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

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