Pengembangan Kandidat Fotosensitizer dari Senyawa Turunan Ftalosianina terhadap Reseptor IsdB pada Staphylococcus aureus secara In Silico
Abstract
Abstract. Staphylococcus aureus bacteria are pathogenic bacteria and are the normal flora of the body, can cause infection when the body's immune system declines. However, treatment of the bacterium Staphylococcus aureus using penicillin class antibiotics cause resistance known as MRSA (Methicillin Resistant Staphylococcus Aureus). Therefore, alternative treatments are needed for the Staphylococcus aureus bacteria. The method that will be used as an alternative treatment for Staphylococcus aureus is by PDT (Photodynamic Therapy). This study aims to select candidates for photosensitizer compounds from phthalocyanine derivatives which are labeled by three different metals including nickel, cobalt and copper by looking at the interaction between ligands and IsdB receptors on Staphylococcus aureus using molecular docking method in silico to determine candidate photosensitizer compounds. The results showed that the energy affinity of the phthalocyanine compounds labeled nickel, cobalt and copper were respectively -12.73 kcal / mol, -12.60 kcal / mol and -11.92 kcal / mol forming hydrogen bonds, hydrophobic bonds and there is a metal bond with the amino acid residue HIS87 at the IsdB receptor. Toxicity test results using TOXTREE show that phthalocyanine test compounds labeled with nickel metal have a lower risk of toxicity compared to cobalt and copper metals. Based on the results of research with the in silico method, phthalocyanine compounds labeled with nickel metal are more effective and have quite low toxicity.
Keywords: Photosensitizer, phthalocyanine derivative compound, IsdB receptor, Staphylococcus aureus
Abstrak. Bakteri Staphylococcus aureus merupakan bakteri patogen dan merupakan flora normal tubuh, dapat menimbulkan infeksi ketika sistem imun tubuh menurun. Namun pengobatan terhadap bakteri Staphylococcus aureus menggunakan antibiotik golongan penisilin menimbulkan resistensi yang dikenal dengan nama MRSA (Methicillin Resistant Staphylococcus Aureus). Oleh karena itu, diperlukan alternatif pengobatan terhadap bakteri Staphylococcus aureus tersebut. Metode yang akan dijadikan sebagai alternatif pengobatan terhadap bakteri Staphylococcus aureus yaitu dengan PDT (Photodynamic Therapy). Penelitian ini bertujuan untuk memilih kandidat senyawa fotosensitizer dari senyawa turunan ftalosianina yang dilabeli oleh tiga logam berbeda diantaranya nikel, kobalt dan tembaga dengan melihat interaksi antara ligan dengan reseptor IsdB pada bakteri Staphylococcus aureus menggunakan metode molekular docking secara in silico untuk menentukan kandidat senyawa fotosensitizer. Hasil penelitian menunjukan bahwa energi afinitas dari senyawa ftalosianina yang dilabeli logam nikel, kobalt dan tembaga berturut-turut sebesar -12,73 kkal/mol, -12,60 kkal/mol dan -11,92 kkal/mol membentuk ikatan hidrogen, ikatan hidrofobik dan terdapat ikatan logam dengan residu asam amino HIS87 pada reseptor IsdB. hasil uji toksisitas dengan menggunakan TOXTREE menunjukan bahwa senyawa uji ftalosianina yang dilabeli logam nikel memiliki resiko toksisitas yang rendah dibandingkan dengan logam kobalt dan tembaga. Berdasarkan hasil penelitian dengan metode in silico, senyawa ftalosianina yang dilabeli logam nikel lebih efektif dan memiliki toksisitas yang cukup rendah.
Kata Kunci: fotosensitizer, senyawa turunan ftalosianina, reseptor IsdB, Staphylococcus aureus
Keywords
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DOI: http://dx.doi.org/10.29313/.v6i2.24620
