In Silico Evaluation of Antimicrobial Activity of Luteon Terpenoid against Klebsiella pneumoniae, Pseudomonas aeruginosa and Candida albicans


Yalçın E. K., Özcan Ateş G.

IV. International Eurasian Mycology Congress, Çanakkale, Türkiye, 3 - 05 Eylül 2024, cilt.1, sa.1, ss.138

  • Yayın Türü: Bildiri / Özet Bildiri
  • Cilt numarası: 1
  • Basıldığı Şehir: Çanakkale
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.138
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Evet

Özet

This study aimed to evaluate the effectiveness of the luteon terpenoid against key protein targets in the Gram-negative bacteria Klebsiella pneumoniae, Pseudomonas aeruginosa, and the fungal pathogen Candida albicans. The global health threat posed by antimicrobial resistance necessitates the development of novel therapeutic strategies. In this study, the proteins KPC-2 betalactamase (PDB code: 2OV5) and AcrB multidrug efflux pump (PDB code: 4DX5) from Klebsiella pneumoniae, PBP3 (PDB code: 3PBR) and MexA-MexB-OprM efflux pump (PDB code: 6TA6) from Pseudomonas aeruginosa, as well as CYP51 (PDB code: 5V5Z) and methionine synthase (PDB code: 4L61) from Candida albicans, were examined. The interactions of the luteon terpenoid with these proteins were analyzed using molecular docking studies, and ADME (Absorption, Distribution, Metabolism, Excretion) tests were performed. The docking results revealed that the luteon terpenoid exhibited high binding affinities against critical proteins such as KPC-2 beta-lactamase, AcrB, PBP3, MexB, CYP51, and methionine synthase. ADME analysis indicated that while the luteon terpenoid generally displayed favorable bioavailability profiles, it showed some weaknesses in terms of lipophilicity and water solubility. The findings suggest that luteon terpenoid could be effective against both bacterial and fungal pathogens and holds significant potential for developing new treatment approaches against multidrug-resistant organisms. This study demonstrates the promise of luteon terpenoid as a therapeutic agent in combating antimicrobial resistance, providing a solid foundation for future research.