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All Journal Jurnal Ilmiah Farmasi Farmaka Media Farmasi : Jurnal Ilmu Farmasi (Journal Of Pharmaceutical Science) Biogenesis: Jurnal Ilmiah Biologi Journal of Biomedicine and Translational Research The Journal of Pure and Applied Chemistry Research Pharmacon JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) ALCHEMY Jurnal Penelitian Kimia BIOEDUSCIENCE Majalah Farmasi dan Farmakologi (Trends in Pharmacy and Pharmaceutical Sciences) JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Ilmiah Farmasi Farmasyifa Bubungan Tinggi: Jurnal Pengabdian Masyarakat Jurnal Riset Farmasi Bandung Conference Series: Pharmacy al Kimiya : Jurnal Ilmu Kimia dan Terapan Journal of Tropical Pharmacy and Chemistry
Mentari Luthfika Dewi
Program Studi Farmasi, Fakultas Matematika Dan Ilmu Pengetahuan Alam, Universitas Islam Bandung
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Energy Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences Other

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Identifikasi Mekanisme Molekuler Senyawa Ftalosianina sebagai Kandidat Photosensitizer pada Terapi Fotodinamika secara In Silico Taufik Muhammad Fakih; Anggi Arumsari; Mentari Luthfika Dewi; Nurfadillah Hazar; Tanisa Maghfira Syarza
ALCHEMY Jurnal Penelitian Kimia Vol 17, No 1 (2021): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.17.1.41184.37-42

Abstract

Bakteri patogen seperti Pseudomonas aeruginosa membutuhkan zat besi untuk dapat mempertahankan kelangsungan hidupnya. HasAp merupakan suatu protein yang dihasilkan oleh bakteri patogen sebagai sumber zat besi tersebut. Protein HasAp selanjutnya akan berikatan dengan protein membran luar yaitu HasR untuk dapat meneruskan sinyal pada sel bakteri. Penyerapan zat besi pada bakteri patogen ini dapat menjadi strategi pengembangan metode terapi dalam mengendalikan dan mencegah penyakit infeksi yang disebabkan oleh bakteri patogen Pseudomonas aeruginosa, salah satunya dengan memanfaatkan ftalosianina sebagai photosensitizer pada terapi fotodinamika. Penelitian ini bertujuan untuk mengidentifikasi, mengevaluasi, dan mengeksplorasi mekanisme aksi senyawa ftalosianina terhadap protein HasAp, serta pengaruhnya pada bagian sisi aktif HasR dengan menggunakan studi in silico. Studi ligan-protein docking dilakukan dengan menggunakan perangkat lunak MGLTools 1.5.6 yang dilengkapi dengan AutoDock 4.2 untuk mengamati afinitas dan interaksi molekuler antara molekul senyawa Fe-ftalosianina (Fe-Pc) dan Ga-ftalosianina (Ga-Pc) terhadap makromolekul protein HasAp. Selanjutnya, studi protein-protein docking dilakukan terhadap sistem kompleks ligan-protein untuk mengamati pengaruhnya terhadap area pengikatan dari makromolekul protein HasR dengan menggunakan perangkat lunak PatchDock. Berdasarkan hasil ligan-protein docking, senyawa Fe-ftalosianina (Fe-Pc) memiliki afinitas paling baik terhadap kedua protein HasAp, yaitu dengan nilai masing-masing -68,45 kJ/mol dan -69,16 kJ/mol. Kemudian, hasil studi protein-protein docking antara kompleks senyawa Fe-ftalosianina (Fe-Pc) dan protein HasAp terhadap protein HasR memiliki nilai Atomic Contact Energy (ACE) positif, yaitu 556,56 kJ/mol. Perbedaan struktur molekul senyawa ftalosianina terbukti mampu mempengaruhi mekanisme aksi terhadap protein target, sehingga hasil studi ini dapat menjadi acuan dalam mendesain struktur senyawa ftalosianina sebagai kandidat photosensitizer dalam terapi fotodinamika.Identification of the Molecular Mechanism of Phthalocyanine Compounds as Photosensitizer Candidates in Photodynamic Therapy by In Silico. Pathogenic bacteria including Pseudomonas aeruginosa need iron elements to be able to maintain their survival. HasAp is a protein produced by pathogenic bacteria as a source of iron. The HasAp protein will then bind to the outer membrane protein, namely HasR, to be able to forward signals in bacterial cells. Absorption of iron in these pathogenic bacteria can be a strategy for developing therapeutic methods in controlling and preventing infectious diseases caused by pathogenic bacteria Pseudomonas aeruginosa, one of which is by using phthalocyanine as a photosensitizer in photodynamic therapy. This study aims to identify, evaluate, and explore the mechanism of action of phthalocyanine compounds against HasAp proteins, and their effects on the active site of HasR through in silico studies. Ligand-protein docking studies were performed using MGLTools 1.5.6 with AutoDock 4.2 to observe the affinity and molecular interactions between molecules of Fe-phthalocyanine (Fe-Pc) and Ga-phthalocyanine (Ga-Pc) against HasAp protein macromolecules. Furthermore, a protein-protein docking study of the ligand-protein complexes system was simulated to observe its effect on the binding area of the HasR protein macromolecules using PatchDock. Based on the ligand-protein docking results, Fe-phthalocyanine (Fe-Pc) compounds have the best affinity for both HasAp proteins, with a binding energy value of -68.45 kJ/mol and -69.16 kJ/mol, respectively. The protein-protein docking study results between the complex compound Fe-phthalocyanine (Fe-Pc) and HasAp protein against HasR protein have a positive Atomic Contact Energy (ACE) value, with an ACE value of 556.56 kJ/mol. Differences in the molecular structure of phthalocyanine compounds are proven to be able to influence the mechanism of action against the target protein. Therefore, the results of this study can be a reference in designing the structure of phthalocyanine compounds as photosensitizer candidates in photodynamic therapy.
Co-Authors Aisyah Nurul Fitri Alma Khusnu Tazkia Anggi Arumsari Asyifa Mughnitiyas Aulia Fikri Hidayat Bella Mega Silvia Budi Prabowo Soewondo Desi Waliasih Divia Yurisca Dona Indriastuti Dwi Syah Fitra Ramadhan Eky Syahroni Fitrianti Darusman Gery Umami Gita Cahya Eka Darma Hilda Aprilia Wisnuwardhani Hilda Aprilia, Hilda Huriah Rachmah Inayah Fitri Wulandari Laluna Salsa Midika Lasmanah Muchtaridi Muchtaridi Muhammad Lucky Fahrezi Nadila Fanny Shafira, Nadila Fanny Shafira Norisca A. Putriana Novisya Nur Fadlillah Nur'andhini Nurfadillah Hazar Prayitno, Robby Ratih Aryani, Ratih Resty Imfyani Sofyan Riza Ramadhan Robby Prayitno Sani Ega Priani Septiani Melawati Dewi Shafa Savira Vaditya Syafnir, Livia Syahroni, Eky Tanisa Maghfira Syarza Taofik Rusdiana Taufik Muhammad Fakih