Eudesmol-A promising inhibitor for glucosyltransferase: Docking and Molecular dynamics study

Abstract

AbstractThe loss of natural teeth can be avoided by invoking the molecular signal behind teeth regeneration. The destruction of the connective tissues is mainly due to bacterial origin which reacts to dental caries, a multifactorial disease. Glycosyl transferase is the enzyme which is involved in the glycosidic linkage. Glucosyltransferase inactivation reduces dental caries. This enzyme is a crucial virulence factor of Streptococcus mutans, a major pathogen that causes dental caries. In this present work, screening was done with library of anti-oxidant and anti-inflammatory molecules against the crystal structure of the target protein. Based on the predicted binding affinities, small molecules were selected and evaluated for their activity. Further, attempts were done to evaluate the toxicity of the lead compounds and compounds with no toxicity and good binding affinity were subjected for simulation and compared with reference complex. The potential energy of Glycosyl transferase-Eudesmol (proposed compound) (−1500 kj/mol) indicates its higher stability as compared to Glycosyl tranferase-G43 (reference) complex (−1100kj/mol).The inactives and actives compound for Glycosyl transferase was predicted from DeepScreening server.