Electronic Theses and Dissertation

Penggunaan bahan alami dalam perawatan kesehatan gigi, seperti daun sirih hijau (Piper betle L.), menjadi alternatif potensial untuk mengurangi dampak negatif dari penggunaan bahan kimia sintetis. Penelitian ini bertujuan untuk mengevaluasi potensi senyawa bioaktif dalam daun sirih hijau sebagai agen antibiofilm terhadap Streptococcus mutans, salah satu bakteri utama penyebab karies gigi, melalui pendekatan in silico. Studi ini menggunakan perangkat lunak MOE v.09 serta platform daring seperti Way2Drug/PASS, Protein Data Bank (PDB), dan ProTox-II.Sebanyak 32 senyawa bioaktif diidentifikasi dari literatur ilmiah, kemudian dimodelkan dalam bentuk 2D dan 3D. Prediksi aktivitas antibiofilm dilakukan menggunakan analisis QSAR pada webserver PASS Online, sedangkan afinitas ligan terhadap enzim glucosyltransferase (PDB ID: 3AIB) dianalisis melalui metode molecular docking. Evaluasi toksisitas dilakukan untuk menilai profil keamanan senyawa yang teridentifikasi.Hasil penelitian menunjukkan bahwa 23 dari 32 senyawa memiliki potensi sebagai antibiofilm, dengan galactinol sebagai kandidat potensial berdasarkan nilai probable activity tertinggi (Pa = 0,911), energi ikatan bebas (ΔGbinding = –12,68 kcal/mol), serta tingkat toksisitas rendah (LD50 = 23.000 mg/kg, kategori VI).

The use of natural ingredients in dental care, such as green betel leaf (Piper betle L.), has become a potential alternative to reduce the negative impact of synthetic chemicals. This study aimed to evaluate the bioactive compound potential in green betel leaf as an antibiofilm agent against Streptococcus mutans, one of the main bacteria responsible for dental caries, through an in silico approach. The study utilized MOE v.09 software and online platforms such as Way2Drug/PASS, Protein Data Bank (PDB), and ProTox-II. A total of 32 bioactive compounds were identified from scientific literature and modeled in both 2D and 3D forms. The antibiofilm activity prediction was carried out using QSAR analysis on the PASS Online webserver, while the ligand's affinity for the enzyme glucosyltransferase (PDB ID: 3AIB) was analyzed through molecular docking. Toxicity evaluation was performed to assess the safety profile of the identified compounds. The results indicated that 23 out of the 32 compounds showed potential as antibiofilm agents, with galactinol as a promising candidate based on the highest probable activity value (Pa = 0.911), binding free energy (ΔGbinding = –12.68 kcal/mol), and low toxicity (LD50 = 23,000 mg/kg, category VI).