eprintid: 18841 rev_number: 8 eprint_status: archive userid: 3858 dir: disk0/00/01/88/41 datestamp: 2023-02-01 09:43:14 lastmod: 2023-02-01 09:43:14 status_changed: 2023-02-01 09:43:14 type: thesis metadata_visibility: show creators_name: Awalunnisa, Siti creators_name: Hariyanti, Hariyanti creators_name: Rachmania, Rizky Arcinthya title: SIMULASI PENAMBATAN MOLEKUL DAN DINAMIKA MOLEKUL SENYAWA PADA DAUN SALAM (Syzygium polyanthum) TERHADAP RESEPTOR ESTROGEN-α SEBAGAI ANTIKANKER PAYUDARA ispublished: pub subjects: R subjects: RS divisions: 48201 abstract: Kanker payudara merupakan kanker yang paling banyak diderita oleh wanita dengan jumlah 1,67 juta kasus baru di dunia pada tahun 2012 dengan tingkat kematian 12,9%. Daun salam diketahui memiliki potensi sebagai antikanker payudara dengan memiliki IC50 sebesar 2117,77 µg/ml. Penelitian ini bertujuan untuk menguji efektivitas senyawa pada daun salam terhadap reseptor estrogen-α sebagai antikanker payudara. Metode yang digunakan dalam penelitian ini adalah penambatan molekul dan dinamika molekul menggunakan struktur reseptor estrogen-α dengan kode PDB 3ERT, dan pembanding tamoksifen. Setelah dilakukan simulasi penambatan molekul, alfa-humulen memiliki binding affinity sebesar -8,5 kkal/mol, sedangkan tamoksifen memiliki nilai sebesar -7,8 kkal/mol. Alfa-humulen memenuhi analisis aturan Lipinski’s Rule of Five, dan toksisitasnya berada pada kelas V. Nilai RMSD dan RMSF alfa-humulen pada dinamika molekul menunjukkan ketidakstabilan, sedangkan energi potensial stabil, dan hasil MMPBSA untuk binding energy alfa-humulen tidak terbentuk. Berdasarkan hasil di atas, dapat disimpulkan bahwa alfa-humulen tidak stabil terhadap reseptor estrogen-α sebagai antikanker payudara. Kata Kunci: Daun salam, penambatan molekul, dinamika molekul, reseptor estrogen-α. date: 2020 date_type: completed full_text_status: public institution: Universitas Muhammadiyah Prof. DR. HAMKA department: Fakultas Farmasi dan Sains thesis_type: bachelor thesis_name: bphil referencetext: Aborshan H, Akbarzadeh H, Parsafar A. 2010. Molecular Dynamics Simulation and MM-PBSA Calculations of Sickle Cell Hemoglobin in Dimer Form with Val, Trp, or Phe at the Lateral Contact. Journal of Physical Organic Chemistry. 23(9): 866–877. Abraham MJ, Teemu M, Roland S, Szilard P, Jeremy CS, Berk H, Erik L. 2015. GROMACS: High Performance Molecular Simulations through MultiLevel Parallelism from Laptops to Supercomputer. SoftwareX. 1(2): 19– 25. Banerjee P, Andreas OE, Anna KS, Robert P. 2018. ProTox II: a Webserver for the Prediction of Toxicity of Chemicals. Nucleic Acid Research. 42(1): 257–263. Depkes RI. 2014. Profil Kesehatan Indonesia Tahun 2013. www.depkes.go.id/ resouches/download/pusdatin/profil-kesehatan-indonesia/profilkesehatan-indonesia-2013.pdf. Diakses 17 Februari 2019. Dermawan D, Riyadi S, Deti D. 2019. Molecular Dynamics Simulation of Estrogen Receptor Alpha Against Andrografolid as Anti Breast Cancer. Indonesian Journal of Pharmaceutical Science and Technology. 6(2): 65– 76. Deroo BJ, Korach KS. 2006. Estrogen Receptors and Human Disease. Journal of Clinical Investigation. 116(3): 561–570. Djalil AD, Kartasasmita RE, Surantaatmaja SI, Tjahjono DH. 2012. Toxicity Prediction of Photosensitizer Bearing Carboxylic Acid Groups by ECOSAR and TOXTREE. Journal of Pharmacology and Toxicology. 7(5): 219–230. Ganiswara SG. 2012. Farmakologi dan Terapi. Edisi V. Jakarta: Badan Penerbit FKUI. Hlm. 686-701. Hadri A, Rio MAG, Sanz J, Coloma AG, Idaomar M, Ozonas BR, Reus MI. 2010. Cytotoxic Activity of α-Humulene and Transcaryophyllene from Salvia officinalis in Animal and Human Tumor Cells. Anales de La Real Academia Nacional de Farmacia. 76(3): 343–356. Huang B, Omoto Y, Iwase H, Yamashita H, Toyama T, Coombes RC, Gustafsson JA. 2013. Differential Expression of Estrogen Receptor α, β1, and β2 in Lobular and Ductal Breast Cancer. Proceedings of the National Academy of Science of the United States of America. 111(5): 1933–1938. Jiang Z, Guo J, Shen J, Jin M, Xie S, Wang L. 2012. The Role of Estrogen Receptor Alpha in Mediating Chemoresistance in Breast Cancer Cells. Journal of Experimental & Clinical Cancer Research. 31(42): 1–10. Katzung BG. 2011. Basic and Clinical Pharmacology. Edisi 12. San Fransisco: McGraw Hill Medical. Hlm. 949-976. Kusuma IW, Kuspradini H, Arung E, Aryani F, Min Y, Kim J, Kim Y. 2011. Biological Activity and Phytochemical Analysis of Three Indonesian Medicinal Plants, Murraya koenigii, Syzygium polyanthum and Zingiber purpurea. Journal of Acupuncture and Meridian Studies. 4(1): 75–79. Lee K, Rhee S, Park K. 1999. Anticancer Activity of Phytol and Eicosatrienoic Acid Identified from Perilla Leaves. Journal of Korean Social Food Science Nutrition. 28(5): 1107–1112. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. 1997. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Advanced Drug Delivery Reviews Experimental. 23(1): 3–25. Manna A, Laksitorini MD, Hudiyanti D, Siahaan P. 2017. Molecular Docking of Interaction between E-Cadherin Protein and Conformational Structure of Cyclic Peptide ADTC3 (Ac-CADTPC-NH2) Simulated on 20 ns. Jurnal Kimia Sains dan Aplikasi. 20(1): 30–36. Miller BR, Dwight TM, Jason MS, Nadine H, Holger G, Adrian ER. 2012. MMPBSA.py: an Efficient Program for End-State Free Energy Calculations. Journal of Chemistry Theory Computation. 8(9): 3312– 3321. Miranti, Yeni LF, Nurdini A. 2014. Uji Potensi Anti Kanker Ekstrak Biji Pinang Merah dan Implementasinya dalam Pembelajaran Mitosis. Jurnal Pendidikan dan Pembelajaran. 3(11): 1–20. Morris MG, Goodsell DD, Halliday RS, Huey R, Lindstrom W, Sanner MF, Olson AJ. 2009. AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility. Journal of Computational Chemistry. 16(1): 2785–2791. Muchtaridi, Yanuar A, Megantara S, Purnomo H. 2018. Kimia Medisinal: Dasar-Dasar Dalam Perancangan Obat. Jakarta: Prenamedia Group. Hlm. 173-176. Mukesh B, Rakesh K. 2011. Molecular Docking: a Review. International Journal of Research in Ayurveda & Pharmacy. 2(6): 1746–1751. Nadal-Serrano M, Sastre-Serra J, Pons DG, Miro A M, Oliver J, Roca P. 2012. The ERalpha/ERbeta Ratio Determines Oxidative Stress in Breast Cancer Cell Lines in Response to 17 Beta-Estradiol. Journal of Cell Biochem. 113(10): 3178–3185. National Institutes of Health. PubChem. www.pubchem.ncbi.nlm.nih. gov. Diakses 21 Maret 2019. Payne SJL, Bowen RL, Jones JL, Wells CA. 2008. Predictive Markers in Breast Cancer – the Present. Histopathology. 52(1): 82–90. Pebriana RB, Romadhon AF, Yunianto A, Rokhman MR, Fitriyah NQ, Jenie RI, Meiyanto E. 2012. Docking Kurkumin dan Senyawa Analognya pada Reseptor Progesteron: Studi Interaksinya sebagai Selective Progesterone Receptor Modulators (SPRMs). Pharmacon. 13(2): 55–60. Priyanto. 2010. Toksikologi. Depok: Leskonfi. Hlm. 43-54. Putri N. 2009. Deteksi Dini Kanker Payudara. Yogyakarta: Aura Medika. Hlm. 37-40. Rahim ENAA, Ismail A, Omar MN, Rahmat UN, Ahmad WANW. 2018. GCMS Analysis of Phytochemical Compounds in Syzygium polyanthum Leaves Extracted using Ultrasound-Assisted Method. Pharmacognosy Journal. 10(1): 110–119. Roux B, Schulten K. 2004. Computational Studies of Membrane Channels. Structure. 12(1): 1343–1351. Sheeja L, Lakshmi D, Bharadwaj S, Parveen KS. 2016. Anticancer Activity of Phytol Purified from Gracilaria edulis Against Human Breast cancer cell line (MCF-7). International Journal Current Science. 19(4): 36–46. Siswandono. 2016. Kimia Medisinal. Edisi Kedua. Surabaya: Airlangga University Press. Suryaningsi EK., Sukaca BE. 2009. Gejala-Gejala Kanker Payudara. Yogyakarta: Paradigma Indonesia. Hlm. 155-160. Tjitrosoepomo G. 2005. Morfologi Tumbuhan. Yogyakarta: Gajah Mada University Press. 239-240. Triwardiani R. 2013. Studi Ekstrak Etanol 96%, Etil Asetat, dan N-Heksan Daun Salam (Eugenia polyantha Wight.) Terhadap Sel Kanker Payudara (MCF-7). Skripsi. Fakultas Farmasi dan Sains UHAMKA. Trott O, Olson AJ. 2011. AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization and Multithreading. Journal of Computational Chemistry. 31(2): 455–461. Utami P, Tim Lentera. 2005. Tanaman Obat untuk Mengatasi Rematik dan Asam Urat. Jakarta: Agromedia Pustaka. Hlm.57-58. Veber DF, Johnson SR, Cheng HY, Smith BR. 2002. Molecular Properties that Influence the Oral Bioavailability of Drug Candidates. Journal of Medicinal Chemistry. 45(1): 2615–2623. Wang C, Greene D, Xiao L, Qi R, Luo R. 2018. Recent Developments and Applications of the MMPBSA Method. Frointiers in Molecular Biosciences. 4(87): 1–18. World Health Organization. 2013. Latest World Cancer Statistic. www.iarc. fr/en/media-centre/pr/2013/pdfs/pr223_E.pdf. Diakses 17 Februari 2019. citation: Awalunnisa, Siti dan Hariyanti, Hariyanti dan Rachmania, Rizky Arcinthya (2020) SIMULASI PENAMBATAN MOLEKUL DAN DINAMIKA MOLEKUL SENYAWA PADA DAUN SALAM (Syzygium polyanthum) TERHADAP RESEPTOR ESTROGEN-α SEBAGAI ANTIKANKER PAYUDARA. Bachelor thesis, Universitas Muhammadiyah Prof. DR. HAMKA. document_url: http://repository.uhamka.ac.id/id/eprint/18841/1/S03-200217.pdf