In Silico Evaluation of Anticandidal Activity of Main Constituents of Melaleuca quinquenervia (Niaouli Oil) against Candida albicans


Esen B. E., Özcan Ateş G.

IV. International Eurasian Mycology Congress, Çanakkale, Türkiye, 3 - 05 Eylül 2024, cilt.1, sa.1, ss.137

  • Yayın Türü: Bildiri / Özet Bildiri
  • Cilt numarası: 1
  • Basıldığı Şehir: Çanakkale
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.137
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Evet

Özet

In this study, we tested the potential anticandidal activity of Melaleuca quinquenervia (Niaouli Oil) essential oil (MQEO) against Candida albicans using in silico analyses. The molecular docking targets were selected to inhibit ergosterol biosynthesis in Candida albicans: Erg11 (CYP51) (PDB ID: 5V5Z). To support the inhibition of Beta-1,3 glucan synthesis and structural degradation, as this step can lead to resistance against echinocandins, Candida albicans Methionine Synthase (PDB ID: 4L61) was chosen. Additionally, Homo sapiens Methionine Synthase (PDB ID: 2O2K) was included to compare similar structures found in human mechanisms. The ligands to be docked to these targets were identified as the three main volatile compounds found in MQEO: Viridiflorol, alpha-pinene, and eucalyptol. Each ligand underwent separate molecular docking procedures with the selected targets, and nine affinity results were obtained for each interaction. The numerical results, visual outcomes, and potential chemical bonds were compared. The three interactions with the best affinity scores ("4L61_Eucalyptol," "4L61_Viridiflorol," and "5V5Z_Eucalyptol") were selected for further detailed examination. These interactions, which were deemed sufficiently strong in terms of binding, were assessed for their potential as therapeutic antagonist agents using the 'ADMET' drug analysis test. The results provided insights for the next steps in the study. The "Boiled Egg" test found that all ligands could cross the blood-brain barrier and were not expelled from the central nervous system by PGlycoprotein. Despite this, the eucalyptol compound, which achieved the highest affinity scores, showed successful results in the ADMET tests with only minor deviations. Eucalyptol, which is predicted to be effective against Candida albicans and other microbial organisms with similar properties, is considered to have potential as an antimicrobial therapeutic agent and is worthy of further development and observation in more comprehensive and varied experiments. The in silico analyses suggest that this pursuit is consistent and reasonable.