Electronic Theses and Dissertation

Prediksi sifat absorpsi, distribusi, metabolisme, ekskresi, dan toksisitas (ADMET) sangat penting dilakukan terutama pada senyawa yang baru. Tanaman kunyit (Curcuma longa L.) merupakan salah satu tumbuhan dari Indonesia yang menghasilkan minyak atsiri dan dipercaya dapat mengobati berbagai penyakit. Tujuan penelitian ini adalah untuk mendeskripsikan sifat ADMET senyawa dominan dari minyak atsiri rimpang kunyit. Minyak atsiri rimpang kunyit diperoleh melalui metode destilasi uap air. Analisis senyawa minyak atsiri rimpang kunyit menggunakan metode GC-MS. Prediksi ADMET dilakukan menggunakan dua web server yaitu pkCSM (Predicting Small Moleculle Pharmacokinetica and Toxicity Properties) dan ProTox II (Prediction of Toxicity of Chemicals). Hasil minyak atsiri sebanyak 15 mL dari 17 kg rimpang kunyit dengan rendemen yang diperoleh 0,09%. Hasil karakterisasi minyak atsiri rimpang kunyit diperoleh warna orange dan aroma aromatis, kelarutan dalam etanol 95% yaitu 1:2, nilai bobot jenis sebesar 1,0 g/mL dan nilai indeks bias sebesar 1,496. Hasil analisis komponen senyawa minyak atsiri rimpang kunyit menggunakan GC-MS menghasilkan 25 komponen senyawa, dengan tiga senyawa dominan yaitu tumerone 46,95%, curlone 23,62% dan aR-turmerone 7,82%. Hasil absorpsi ketiga senyawa secara umum baik namun memiliki permeabilitas kulit yang rendah. Parameter distribusi menunjukkan hasil yang beragam melalui Sistem Saraf Pusat (SSP). Parameter metabolisme yang menunjukan aktivitas hanya senyawa aR-Turmerone pada inhibitor CYP1A2. Parameter ekskresi menunjukkan pembersihan total yang lebih tinggi yaitu senyawa tumerone. Parameter toksisitas LD50 menunjukkan ketiga senyawa termasuk kategori toksisitas kelas IV-V. Keseluruhan prediksi ADMET ketiga senyawa menunjukkan profil absorpsi, distribusi, metabolisme serta ekskresi yang baik, namun ketiga senyawa memiliki permeabilitas kulit yang rendah serta menimbulkan toksisitas berdasarkan nilai T.pyriformis yang tinggi.
Kata kunci : ADMET, Minyak atsiri, Rimpang kunyit, pkCSM, ProTox II

Predicting the features of absorption, distribution, metabolism, excretion, and toxicity (ADMET) is crucial, particularly for novel substances. One of the Indonesian plants that generates essential oils and is said to be able to heal a variety of ailments is the turmeric plant (Curcuma longa L.). The aim of this work was to define the characteristics of ADMET, the main component of turmeric rhizome essential oil. The steam distillation method is used to produce turmeric rhizome essential oil. employing the GC-MS technique to analyze the constituents of the essential oils found in turmeric rhizomes. Using two web servers, pkCSM (Predicting Small Molecule Pharmacokinetica and Toxicity Properties) and ProTox II, ADMET prediction was performed (Prediction of Toxicity of Chemicals). From 17 kg of turmeric rhizome, with a yield of 0.09%, 15 mL of essential oil were produced. According to the results of the characterization of turmeric rhizome essential oil, it had an orange hue and a fragrant aroma. It was also 1:2 soluble in 95% ethanol, had a specific gravity of 1.0 g/mL, and had a refractive index of 1.496. Tumerone, curlone, and aR-turmerone are the three most prevalent compounds, accounting for 46.95%, 23.62%, and 7.82% of the total 25 compound components identified by the findings of the component analysis of turmeric rhizome essential oil using GC-MS. Though the three chemicals' skin permeability is poor, their absorption results are generally good. Various outcomes are seen depending on the distribution factors through the Central Nervous System (CNS). AR-Turmerone chemicals on CYP1A2 are the sole metabolic characteristics that exhibit inhibitory activity. With regard to the tumerone compound, the excretion parameter revealed a greater overall clearance. The three substances fall within the class IV-V toxicity category, according to the LD50 toxicity criteria. The three compounds' overall ADMET prediction revealed good absorption, distribution, metabolism, and excretion profiles, but the three substances had low skin permeability and induced toxicity based on the high T.pyriformis value. Keywords: ADMET, essential oil, turmeric rhizome, pkCSM, ProTox II