MOLECULAR DOCKING–BASED ANALYSIS AND ANTIBACTERIAL ACTIVITY EVALUATION OF RIFAXIMIN

Yazarlar

  • Alev Er Istanbul University
  • Fatima Zehra Basakil Istanbul University
  • Sefa Celik Istanbul University
  • Aysen E. Ozel Istanbul University
  • Sevim Akyuz Istanbul Kultur University

DOI:

https://doi.org/10.5281/zenodo.19106592

Anahtar Kelimeler:

Rifaksimin, E. coli, RfaH protein, moleküler kenetlenme

Özet

Rifamisin grubundan türetilen yarı sentetik bir antibiyotik olan rifaksimin, özellikle gastrointestinal enfeksiyonların yönetiminde yaygın olarak kullanılmaktadır. Düşük sistemik biyoyararlanımı nedeniyle, ilaç ağırlıklı olarak bağırsaklarda lokalize kalır ve sistemik yan etkileri en aza indirirken antibakteriyel etkilerini göstermesine izin verir. Rifaksimin, bakterilerdeki RNA polimeraz enzimine geri dönüşümsüz olarak bağlanarak işlevini engelleyerek çalışır. Bu çalışmada, rifaksiminin E. coli'nin RfaH proteini ile ligand-reseptör kompleksi moleküler kenetlenme yöntemleri kullanılarak incelenmiştir. Moleküler kenetlenme simülasyonları YASARA programında VINA yaklaşımı kullanılarak gerçekleştirilmiş ve rifaksimin-RfaH kompleksine ilişkin bulgular elde edilmiştir. Bulgular, rifaksimin'in E. coli'yi inhibe etmedeki terapötik potansiyeli ve klinik ortamlardaki olası uygulamaları hakkında değerli bilgiler sağlamaktadır. Bileşiğin antibakteriyel, antifungal ve antiviral aktiviteleri AntiBac-Pred, AntiFun-Pred ve AntiVir-Pred kullanılarak tahmin edilmiştir. Moleküler kenetlenme modelleri, Rifaximin'in RfaH proteinine -7.792 kcal/mol bağlanma afinitesine ve hedefle etkileşimlerine dayanarak önemli bir antibakteriyel etkiye sahip olacağını göstermektedir. Bu veriler Rifaximin'in Prevotella disiens (confidence: 0.9715), Bacteroides stercoris (confidence: 0.9685), Clostridium ramosum (confidence: 0.9557) ve Porphyromonas asaccharolytica'ya (confidence: 0.9235) karşı etkili olabileceğini göstermektedir.

 

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Yayınlanmış

2026-03-19

Nasıl Atıf Yapılır

Er, A., Basakil, F. Z., Celik, S., E. Ozel, A., & Akyuz, S. (2026). MOLECULAR DOCKING–BASED ANALYSIS AND ANTIBACTERIAL ACTIVITY EVALUATION OF RIFAXIMIN. International Journal of Sustainability, 4(1), 51–58. https://doi.org/10.5281/zenodo.19106592