Moleculer Docking Extract Ginger Clove Acts as an Antinacterial in Expression of TLR 2 and TLR 4 Proteins in Recurrent Aphthous Stomatitis (RAS)

EasyChair Preprint 7091

Abstract

This study aims to explore the chemical compounds of ginger and clove as antibacterial. The water molecules and ligands were removed using PyMOL vl.7.4.5 Software (Schrӧdinger). Molecular docking experiments were performed using the PyRx0.8 software. The expression of TLR2 and TLR4 proteins in Recurrent Aphthous Stomatitis has different ligands and binding affinities. Expression of TLR2 protein with peptidoglycan ligand for microbial sources of gram-positive bacteria, while TLR4 has lipopolysaccharide (LPS) ligand for gram negative bacteria. Lipopolysaccharide (LPS) is a major component of the outer membrane of Gram-negative bacteria. Peptidoglycan (PGN) recognition proteins (PGRPs) are pattern-recognition receptors of the innate immune system that bind and, in some cases, hydrolyze bacterial PGNs. The result showed that quercetin has greater potential as an antibacterial based on its binding affinity and intermolecular interactions. The binding affinity of quercetin with TLR2 with ginger clove is -5.70, TLR4 protein with ginger clove is -4.60, while binding affinity chlorhexidine (as control) with TLR2 and TLR4 was -7.20. AMES Tests howed that gingerol and eugenol is not potential mutagen and not carcinogens. Druglikeness prediction showed that quercetin fulfil the rules of Lipinski, Ghose,Veber,Egan, and Nuegge.

Keyphrases: Clove, Ginger, Lipopolysaccharide, Recurrent aphthous stomatitis, TLR2, TLR4, peptidoglycan

@booklet{EasyChair:7091,
  author    = {Masriadi Ary and Syahrijuita Kadir and Ika Yustisia and Sulfahri},
  title     = {Moleculer Docking Extract Ginger Clove Acts as an Antinacterial in Expression of TLR 2 and TLR 4 Proteins in Recurrent Aphthous Stomatitis (RAS)},
  howpublished = {EasyChair Preprint 7091},
  year      = {EasyChair, 2021}}