Electronic Theses and Dissertation

Penelitian ini bertujuan untuk mengevaluasi perubahan rasio α-Bulnesene dan β- Caryophyllene pada minyak nilam sebelum dan sesudah adsorpsi menggunakan adsorben bentonit. Metode analisis yang digunakan adalah Near Infrared (NIR) serta pendekatan kemometrik. Selain itu, penelitian ini juga mengeksplorasi potensial minyak nilam sebagai kandidat obat melalui analisis in-silico. Minyak nilam yang digunakan pada penelitian ini berasal dari Kecamatan Kluet Tengah, Kabupaten Aceh Selatan, Provinsi Aceh. Karakterisasi minyak nilam sebelum dan sesudah adsorpsi menggunakan bentonit dengan variasi waktu kontak (2, 4, 6, dan 8 jam) dilakukan dengan NIR. Selanjutnya, analisis kemometrik dilakukan dengan menerapkan model Principal Component Analysis (PCA), dan Partial Least Square (PLS). Uji potensi minyak nilam sebagai kandidat obat dilakukan melalui pendekatan in-silico menggunakan teknik Molecular Docking, dengan Heat Shock Protein 90 sebagai target protein untuk penyakit kanker kulit. Hasil penelitian menunjukkan bahwa bentonit berpengaruh terhadap komposisi kimia minyak nilam sebelum dan sesudah adsorpsi, yang dibuktikan oleh analisis PCA dan PLS. Namun, model analisis PCA, dan PLS belum mampu untuk mengidentifikasikan komposisi dan konsentrasi dari senyawa α-Bulnesene dan β-Caryophyllene pada minyak nilam. Selain itu, interaksi antara α-Bulnesene dan β- Caryophyllene sebagai ligan dengan target protein tidak menunjukkan interaksi asam amino yang sama dengan native ligand (2VCJ) sehingga tidak berpotensi sebagai inhibitor Heat Shock Protein 90 untuk penyakit kanker kulit.

Kata kunci: Minyak Nilam, α-Bulnesene, β-Caryophyllene, Bentonit, NIR, PCA, PLS, Molecular Docking.

This study to evaluate the changes in the ratio of α-Bulnesene and β-Caryophyllene in pre- and post-adsorption patchouli oil using bentonite as an adsorbent. The analytical method employed was Near Infrared (NIR) spectroscopy, along with chemometric approaches. Additionally, this study explores the potential of patchouli oil as a candidate drug through in-silico analysis. The patchouli oil used in this research was sourced from the Kluet Tengah District, South Aceh Regency, Aceh Province. Characterization of patchouli oil before and after adsorption by bentonite, with varying contact times (2, 4, 6, and 8 hours), was carried out using NIR spectroscopy. Subsequently, chemometric analysis was performed by applying Principal Component Analysis (PCA), and Partial Least Square (PLS). The potential of patchouli oil as a drug candidate was assessed through an in- silico approach using Molecular Docking techniques, with Heat Shock Protein 90 (HSP90A) as the target protein for skin cancer. The results of the study indicate that bentonite has an impact on the chemical composition of patchouli oil before and after adsorption, as demonstrated by PCA & PLS analyses. However, the PCA, and PLS models were unable to identify the composition and concentration of α-Bulnesene and β-Caryophyllene compounds in patchouli oil. Furthermore, the interaction between α-Bulnesene and β- Caryophyllene as ligands with the target protein did not exhibit the same amino acid interactions as the native ligand (2VCJ), suggesting that they may not have the potential to serve as Heat Shock Protein 90 inhibitors for skin cancer. Keyword: Patchouli oil, α-Bulnesene, β-Caryophyllene, Bentonite, NIR, PCA, PLS, and Molecular Docking.