Exploring the Inhibitory Potential of M. pendans Compounds Against N-Acetylglucosamine (Mur) Receptor: In Silico Insights Into Antibacterial Activity and Drug-Likeness.

Oral diseases are often caused by bacterial infections, making the inhibition of receptors like N-acetylglucosamine critical in preventing bacterial formation. The plant Myrmecodia pendans (M. pendans) is known for its diverse bioactivities and may serve as a promising source for developing new antibacterial agents. This study employs in silico methods to predict the inhibitory mechanisms, pharmacokinetics, and drug-likeness of compounds isolated from M. pendans. Three compounds were evaluated for their inhibitory effects on the MurA and MurB receptors using the AutoDock4 molecular docking software, with visualizations performed using the BIOVIA Discovery Studio Visualizer. The binding affinities obtained for compounds 1, 2, and 3 to the MurA receptor were -9.42, -9.57, and -6.84 kcal/mol, respectively, while their binding affinities to the MurB receptor were -11.25, -10.55, and -8.69 kcal/mol. These affinities were found to be stronger than those of fosfomycin (benchmark compound) but weaker than the native ligands of the respective receptors. Key amino acid residues involved in the binding to MurA were identified as Cys115 and Asp305, while Ser82 and Asn83 were noted for MurB. In the ADMET prediction and drug-likeness analysis, some compounds met the necessary criteria, whereas others did not. Although all the three compounds demonstrated strong predicted inhibitory activity against MurA and MurB receptors, the analysis suggests that Compound 2 may hold the most promise as a potential antibacterial agent, warranting further investigation.