Moleculer Docking Extract Ginger Clove Acts As An Antibacterial In Expression Of Tlr2 And Tlr4 Proteins In Recurrent Aphthous Stomatitis (Ras)

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Masriadi , Syahrijuita Kadir , Ika Yustisia , Sulfahri

Abstract

Toll-Like Receptors (TLRs) are vital components playing important role in pathogen recognition and natural immunity. TLRs recognize microbial structure and transmit this information into the cell, culminating in an inflammatory cytokine response and in co-stimulatory molecule expression involve in induction of adaptive immunity.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 gingerol eugenol with TLR2 is -5.70, TLR4 protein is -4.60, while binding affinity chlorhexidine (as control) with TLR2 and TLR4 was -7.20. AMES Tests howed that gingeroleugenol is not potential mutagen and not carcinogens. Druglikeness prediction showed that gingerol and eugenol fulfil the rules of Lipinski, Ghose,Veber,Egan, and Nuegge.

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