MOLECULAR DOCKING OF ASIATIC ACID AND MADECASSIC ACID ON THE TARGET PROTEIN FTSZ IN Staphylococcus epidermidis BACTERIA
DOI:
https://doi.org/10.51887/jpfi.v14i1.2048Keywords:
Antimicroba, asam asiatik, asam madekasikAbstract
Staphylococcus epidermidis, adalah salah satu bakteri penyebab acne vulgaris. Protein FtsZ yang dimiliki oleh Staphylococcus epidermidis dapat menjadi target terapi untuk pengobatan acne vulgaris. Pegagan merupakan tanaman yang mengandung senyawa asam asiatik dan asam madekasik yang diduga memiliki aktivitas sebagai antibiotik. Penelitian ini, membandingkan efektivitas pengikatan antara ligan uji asam asiatik dan asam madekasik, ligan alami guanosine-5'-diphospate, dan ligan pembanding clindamycin dengan protein FtsZ yang digunakan sebagai target utama penambatan molekuler.Proses docking dilakukan dengan menyiapkan protein FtsZ, yaitu; 4M8I yang diperoleh dari RCSB, kemudian ligan diunduh dari Pubchem. Selanjutnya, Hyperchem 8.0 digunakan untuk preparasi ligan, Molegro Virtual Docker untuk mendapatkan protein hasil preparasi, rerank score, RMSD, dan visualisasi hasil docking protein-ligan.Di antara 4 ligan yang digunakan untuk studi docking; asam asiatik, asam madekasik, guanosine-5'-diphospate, dan clindamycin memiliki skor rerank masing-masing sebesar -63,457 kkal/mol; -86,303 kkal/mol; -129,629 kkal/mol; -110,707 kkal/mol. Kesimpulan: Ligan uji asam madekasik memiliki sifat antibiotik yang lebih baik daripada asam asiatik, tetapi tidak lebih baik dari clindamycin.
Staphylococcus epidermidis, is one of the bacteria that cause acne vulgaris. The FtsZ protein possessed by Staphylococcus epidermidis can be a therapeutic target for acne vulgaris treatment. Centella asiatica, a plant that contains asiatic acid and madecassic acid compounds that are thought to have antibiotics. Objective: This study, comparing the binding effectiveness between test ligands asiatic acid and madecassic acid, natural ligand guanosine-5'-diphospate, and comparator ligand Clindamycin with FtsZ protein was used as the main target of molecular docking. Methods: The docking process was carried out by preparing the FtsZ protein, namely; 4M8I obtained from RCSB, then the ligand was downloaded from Pubchem. Furthermore, Hyperchem 8.0 was used for ligand preparation, Molegro Virtual Docker to obtain preparation protein, rerank score, RMSD, and visualization of protein-ligand docking results. Results: Among the 4 ligands used for docking study; asiatic acid, madecassic acid, guanosine-5'-diphospate, and clindamycin have rerank score of -63.457 kcal/mol; -86.303 kcal/mol; -129.629 kcal/mol; -110.707 kcal/mol, respectively. Conclusion: The test ligand madecassic acid has better antibiotic properties than asiatic acid, but not better than Clindamycin.
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