Estudio de las interacciones entre terpenos y la enzima glucosiltransferasa del patógeno oral streptococcus mutans.

Abstract

In the present work, the non-covalent interactions between the terpenes citronellal, geraniol and thymol against the enzyme glucosyltransferase (GTFS) of an oral pathogen known as streptococcus mutans, one of those responsible for dental caries. The main function of the GTFS enzyme is to synthesize glucan from sucrose, triggering the demineralization of the teeth, which leads to the colonization of caries. For this reason, this enzyme is of great interest for the control of dental caries. To evaluate the interactions, computational techniques such as molecular maintenance and molecular dynamics were modified. In order to select the best activation program, three programs known as Autodock, Vina and Smina were evaluated, where it was found that the Autodock program will reproduce the interactions of the original ligand. In addition, this same program will reproduce the interactions of another ligand that was used in a practical theoretical study. After selecting the program, the optimization of the terpenes was carried out and the protocol was executed with each structure. The first three poses of the result of each of them were selected and it was found that these poses presented mostly the interactions reported in the literature. With the first three poses of each ligand, molecular dynamics was performed for ten nanoseconds where it was found that, by incorporating the terpenes into the protein, it would acquire stability.