Electronic Theses and Dissertation

Penelitian ini bertujuan untuk mengevaluasi perubahan rasio α-Bulnesene dan β-Caryophyllene pada minyak nilam pra dan pasca adsorpsi menggunakan adsorben bentonit. Metode analisis yang digunakan adalah Fourier Tranform Infra Red (FT- IR) 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 FT-IR. Selanjutnya, analisis kemometrik dilakukan dengan menerapkan model Principal Component Analysis (PCA), Soft Indepedent Modeling by Class Analogy (SIMCA) dan Partial Least Square Discriminant Analysis (PLS- DA). Uji potensi minyak nilam sebagai kandidat obat dilakukan melalui pendekatan in-silico menggunakan teknik Molecular Docking, dengan Dihydroorotate dehydrogenase (DHODH) 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. SIMCA dan PLS-DA. Namun, model analisis PCA dan PLS-DA 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 DHODH tidak menunjukkan interaksi asam amino yang sama dengan native ligand (3FT) sehingga tidak berpotensi sebagai inhibitor DHODH untuk penyakit kanker kulit.

Kata kunci: Minyak Nilam, α-Bulnesene, β-Caryophyllene, Bentonit, FT-IR, PLS-DA, 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 Fourier Transform Infrared (FT-IR) 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. Acch 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 FT-IR spectroscopy. Subsequently, chemometric analysis was performed by applying Principal Component Analysis (PCA), Soft Independent Modeling by Class Analogy (SIMCA), and Partial Least Square Discriminant Analysis (PLS- DA) The potential of patchouli oil as a drug candidate was assessed through an in- silico approach using Molecular Docking techniques, with Dihydroorotate dehydrogenase (DHODH) 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, SIMCA. and PLS-DA analyses However, the PCA and PLS-DA 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 DHODH target protein did not exhibit the same amino acid interactions as the native ligand (3FT), suggesting that they may not have the potential to serve as DHODH inhibitors for skin cancer Keyword: Patchouli oil, α-Bulnesene, β-Caryophyllene Bentonite, FT-IR, PCA PLS-DA. Molecular Docking