Studi Interaksi Senyawa Kompleks Besi terhadap Reseptor Hasap pada Pseudomonas aeruginosa secara In-Silico
Abstract
Abstract. Antibiotic resistance from pathogens, affecting the human state index in unhealthy state. Pseudomonas aeruginosa is one of the bacteria that has all known resistance mechanisms. One of the strategies that can improve antimicrobial treatment is photodynamics therapy. HasAp of Pseudomonas aeruginosa has been shown to be very important for the growth of this organism using hemoglobin (Hb) as a single iron source, thereby supporting its vital role in the acquisition of heme from hemoglobin (Hb). The study aims to compare Fe-Pc, Fe-Salophen and Fe-MPIX which are suitable as metal carriers for Photosensitizer against HasAP on Pseudomonas aeruginosa bacteria in-silico. Molecular docking simulations were performed using the MGLTools 1.5.6 software with the AutoDock 4.2 to compare the molecular interactions between Fe-Pc, Fe-Salophen and Fe-MPIX against Macromolecular HasAp. Based on molecular docking simulations it was found that the Fe-Pc compounds had good affinity with a free bond energy value of -11, 62kcal/mol. The metallic differences in the molecular structure of phthalocyanine compounds have been shown to affect mechanisms of action against HasA proteins. Therefore, the results of this computational study can be a reference in designing the structure of a Fe-phthalocyanine compound as a photosensitizer candidate in photodynamic antimicrobial therapy.
Keywords: photosensitizer, Fe-Pc, Fe-Salophen and Fe-MPIX, Pseudomonas aeruginosa, computational studies.
Abstark. Resistensi antibiotik yang luas dari patogen, mempengaruhi indeks keadaan manusia dalam keadaan tidak sehat. Pseudomonas aeruginosa merupakan salah satu bakteri yang memiliki semua mekanisme resistensi yang diketahui. Salah satu strategi yang dapat meningkatkan pengobatan antimikroba adalah terapi photodinamika. HasAp dari Pseudomonas aeruginosa telah terbukti sangat penting untuk pertumbuhan organisme ini menggunakan hemoglobin (Hb) sebagai sumber besi tunggal, sehingga mendukung peran vitalnya dalam perolehan heme dari hemoglobin (Hb). Penelitian ini bertujuan untuk membandingkan Fe-Pc, Fe-Salophen dan Fe-MPIX yang cocok sebagai pembawa logam untuk fotosensitizer terhadap HasAP pada bakteri Pseudomonas aeruginosa secara in-silico. Simulasi docking molekul dilakukan dengan menggunakan perangkat lunak MGLTools 1.5.6 dengan AutoDock 4.2 untuk membandingkan interaksi molekul antara Fe-Pc, Fe-Salophen dan Fe-MPIX terhadap makromolekul HasAp. Berdasarkan simulasi docking molekular ditemukan bahwa senyawa Fe-Pc memiliki afinitas yang baik dengan nilai energi ikatan bebas -11,62kcal/mol. Perbedaan logam dalam struktur molekul senyawa phthalocyanine telah terbukti dapat mempengaruhi mekanisme aksi terhadap protein HasA. Oleh karena itu, hasil dari studi komputasi ini dapat menjadi referensi dalam merancang struktur senyawa Fe-phthalocyanine sebagai kandidat fotosensitizer dalam terapi antimikroba fotodinamik.
Kata Kunci : Fotosensitizer, Fe-Pc, Fe-Salophen dan Fe-MPIX, Pseudomonas aeruginosa, Studi komputasi.
Keywords
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DOI: http://dx.doi.org/10.29313/.v6i2.22606
