ANALISIS ENERGI PENGIKATAN ASAM MALAT SEBAGAI BAHAN BLEACHING TERHADAP PROTEIN SALIVA PADA DEMINERALISASI EMAIL (Kajian In Silico)

Arina Zakiyyatun Nisa, drg. Pribadi Santosa, MS., Sp.KG, Subsp.KR; drg. Andina Widyastuti., Sp.KG, Subsp.KR

2026 | Tesis-Spesialis | S2 Ilmu Konservasi Gigi

Bahan bleaching ekstrakoronal seperti hidrogen peroksida efektif dalam bleaching gigi, namun memiliki efek samping demineralisasi email. Bahan bleaching asam malat diharapkan memiliki potensi efek samping minimal. Bahan bleaching menghidrolisis saliva sehingga email mengalami demineralisasi. Tujuan penelitian adalah untuk menganalisis energi pengikatan antara senyawa asam malat dan hidrogen peroksida terhadap protein saliva pada demineralisasi email melalui analisis in silico. Senyawa ligan asam malat dan hidrogen peroksida dianalisis dengan molecular docking terhadap 3 reseptor protein saliva yaitu diantaranya proline rich protein haeIII subfamily1 (PRH1), statherin (STATH) dan histatin (HTN1) dengan menggunakan beberapa tools antara lain Chimera untuk pemodelan struktur molekul, CB-Dock2 untuk blind docking dan AutoDock untuk docking terarah. Valid jika protokol docking RMSD ? 2 Å. Setiap kompleks ligan–protein dilakukan 100 run, dengan output utama skor docking ?G (kcal/mol) dan residu asam amino yang kontak dengan senyawa serta visualisasi 2D dan 3D dengan menggunakan Ligplot+. Uji Kruskal–Wallis dan Mann–Whitney dengan data tidak berdistribusi normal dan varians tidak homogen (?=0,05). Hasil menunjukkan seluruh ligan berinteraksi melalui ikatan hidrogen atau elektrostatik pada permukaan protein dengan afinitas lemah (?G sekitar ?1 hingga ?4). Asam malat berikatan relatif lebih kuat pada statherin lalu histatin, terlemah pada proline rich protein haeIII subfamily1. Sedangkan hidrogen peroksida lebih kuat pada proline rich protein haeIII subfamily1, lalu histatin, dan terlemah pada statherin. Terdapat perbedaan bermakna antar keenam kelompok (H=565,69; p<0>bleaching dengan 3 protein saliva proline rich protein haeIII subfamily1, histatin dan statherin.

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Extracoronal bleaching agents such as hydrogen peroxide have been proven effective in teeth bleaching, but they have the side effect of enamel demineralization. Malic acid bleaching agents are expected to have minimal side effects. Bleaching agents have been shown to hydrolyze saliva, causing enamel to undergo demineralization. The aim of this study was to analyze the binding energy between malic acid and hydrogen peroxide compounds and saliva proteins in enamel demineralization through in silico analysis.

Malic acid and hydrogen peroxide ligand compounds were analyzed by molecular docking against saliva protein receptors proline rich protein haeIII subfamily1 (PRH1), statherin (STATH), and histatin (HTN1) using several tools, including Chimera for molecular structure modeling, CB-Dock2 for blind docking, and AutoDock for directed docking. The docking protocol was considered valid if the RMSD was ? 2 Å. Each ligand-protein complex was run 100 times, with the main output being the docking score ?G (kcal/mol) and amino acid residues in contact with the compound, as well as 2D and 3D visualizations using Ligplot+.

The Kruskal–Wallis and Mann–Whitney tests were used to the data were not normal and the variance was not homogeneous (?=0.05). The results showed that all ligands interacted through hydrogen/electrostatic bonds on the protein surface with weak affinity (?G around ?1 to ?4). Malic acid bound relatively stronger to statherin, then histatin, and weakest to proline rich protein haeIII subfamily1. Hydrogen peroxide binds more strongly to proline rich protein haeIII subfamily1, then histatin, and weakest to statherin. There were significant differences between the six groups (H=565.69; p<0>proline rich protein haeIII subfamily1, histatin, and statherin.

Kata Kunci : asam malat, hidrogen peroksida, demineralisasi email, molecular docking, saliva