IDENTIFICATION OF ESSENTIAL OIL'S COMPOUNDS FROM Melaleuca alternifolia AND MOLECULAR DOCKING STUDIES OF POSSIBLE APPLICATION AS ANTI-BREAST CANCER

AZLIA K ZAHRANJANI, Dr. Winarto Haryadi, M.Si. ; Dr. Deni Pranowo, M.Si.

2022 | Skripsi | S1 KIMIA

Senyawa minyak atsiri dari Melaleuca alternifolia telah berhasil diidentifikasi dan telah dilakukan uji potensi sebagai antikanker payudara secara in silico melalui penambatan molekuler (molecular docking). Tujuan pertama dari penelitian ini adalah untuk mengidentifikasi minyak atsiri tanaman Melaleuca alternifolia (Maiden & Betche) Cheel yang berasal dari Kebun Raya Cibodas, Bogor. Tujuan kedua adalah untuk mengetahui model dan kuat ikat senyawa minyak atsiri yang teridentifikasi terhadap estrogen receptor alpha (ER Alfa) pada sel kanker payudara melalui metode penambatan molekuler. Ekstraksi minyak atsiri telah dilakukan dengan menggunakan metode hidrodistilasi, dan komponen senyawanya telah diidentifikasi dengan GCMS. Untuk uji potensi antikanker payudara, terhadap senyawa yang teridentifikasi telah dilakukan penambatan molekuler ke estrogen receptor alpha (ER Alfa) yang diperoleh dari PDB ID 3ERT, dan dieksekusi menggunakan perangkat lunak AutoDock 4.0 dengan Lamarckian Genetic Algorithm sebagai metode pencarian. Minyak atsiri tea tree oil (TTO) berhasil diekstraksi dari daun segar dan cabang terminal M. alternifolia dengan persentase rendemen sebesar 1,38%. Sebanyak 19 senyawa telah teridentifikasi dari minyak atsiri M. alternifolia dan menunjukkan komposisi dominan pada metil eugenol (70,51%), metil cis-sinamat (7,31%), dan linalool (3,40%), serta diperoleh kemotipe metil eugenol. Studi penambatan molekuler menunjukkan bahwa germacrene-D, calamenene, dan Beta-terpineol memiliki nilai Delta G terkecil, masing-masing sebesar -7,24; -6,89; dan -6,00; berturut-turut. Dua asam amino ARG394 dan GLU353 telah terbukti berikatan dan berperan penting dalam interaksi antara ikatan ligan. Oleh karena itu, TTO berpotensi menghambat reseptor estrogen dan berperan sebagai antikanker payudara. Kata kunci: Melaleuca alternifolia, minyak atsiri, penambatan molekuler, ER Alfa, antikanker payudara

Essential oil compounds from Melaleuca alternifolia were identified and molecular docking studies of their potent compounds as anti-breast cancer have been carried out using in silico approach. The first objective of this research was aimed to identify essential oil compounds derived from Melaleuca alternifolia (Maiden & Betche) Cheel planted in Cibodas Botanical Garden, Bogor. The second objective was aimed to determine the model and the binding strength of the identified compounds against estrogen receptor alpha (ER Alpha) as an anti-breast cancer agent using in silico approach. The extraction of essential oil was carried out using hydrodistillation method, and the extracted essential oil compounds were identified using GCMS. For the anti-breast cancer potent, the identified compounds were docked against estrogen receptor alpha (ER Alpha), obtained from PDB ID 3ERT. The docking studies were performed using AutoDock 4.0 software by Lamarckian Genetic Algorithm as the searching method. Essential oil of tea tree oil (TTO) was successfully extracted from fresh leaves and terminal branches of Melaleuca alternifolia with a percentage yield of 1.38%. An amount of 19 compounds were identified from the essential oil of tea tree oil derived from M. alternifolia, which shows predominant composition in methyl eugenol (70.51%), methyl cis-cinnamate (7.31%), and linalool (3.40%), resulted in methyl eugenol chemotype. The molecular docking studies showed that germacrene-D, calamenene, and Beta-terpineol have the smallest Delta G value, with the value of -7.24; -6.89; and -6.00; respectively. The two amino acids ARG394 and GLU353 have shown to be present in the ligand-binding interactions. Therefore, TTO has the potential to inhibit the estrogen receptor and acts moderately as an anti-breast cancer agent. Keywords: Melaleuca alternifolia, essential oil, molecular docking, ER Alpha, antibreast cancer

Kata Kunci : Melaleuca alternifolia, essential oil, molecular docking, ER Alpha, antibreast cancer