Molecular Docking Analysis of Resveratrol and Macrolide Antibiotics for the Treatment of Porhyromonas gingivalis-Associated Periodontitis
Abstract
Periodontitis is a chronic inflammatory disease that can be caused by a major contributor, the Gram-negative bacterium Porphyromonas gingivalis (P. gingivalis). While macrolide antibiotics are widely used for treatment and demonstrate their activity by targeting the 23S rRNA region of bacterial ribosomes, their long-term use can lead to antibiotic resistance and compromise the balance of beneficial microbiota within the human body. For this reason, various natural compounds such as resveratrol (RSV) can be studied as an alternative for the treatment. While many studies have investigated the use of RSV in treating P. gingivalis-associated periodontitis, the molecular interactions between RSV and the ribosomal binding sites remain open to issue. Therefore, the study aims to investigate the binding interactions between RSV, the macrolide antibiotics, and the 23S rRNA region of bacterial ribosomes (nucleotides 2040-2080) using molecular docking analysis. The results showed that erythromycin and azithromycin had high binding affinities of -7.47 and -7.15 kcal/mol, respectively, with ribosomal binding sites, forming hydrogen bonds with ADE2069 and ADE2071. In contrast, RSV demonstrated a docking score of -6.10 kcal/mol, exhibiting similar interactions to macrolide antibiotics. Additionally, the results indicated that the docking score of RSV was less negative (approximately 1.05 to 1.36 kcal/mol) in comparison to these macrolides. The obtained result was in line with the reported binding energies (from -5.63 to -6.85 kcal/mol) for FDA-approved drugs. As a result, RSV may serve as a promising therapeutic candidate for the treatment of periodontal diseases.
Keywords
Porhyromonas gingivalis, periodontitis, resveratrol, macrolide antibiotics, molecular docking
Ethical Statement
Our study entitled “Molecular Docking Analysis of Resveratrol and Macrolide Antibiotics for the Treatment of Porphyromonas gingivalis-Associated Periodontitis” does not require ethical approval report. No animal or human samples were used in our study.
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