Studi Docking Senyawa Aktif Bunga Kelapa Sawit terhadap DNA Gyrase Topoisomerase-II dan Lipid Binding Protein untuk Skrining Antibakteri dan Antijamur
Abstract
Penelitian ini bertujuan untuk mengetahui potensi senyawa estragol, anethole, anisole, methyl eugenol, ethyl oleate, 1-Octanamine N-methyl bunga kelapa sawit sebagai penghambat reseptor DNA gyrase dan lipid binding protein. Melalui penelitian ini dilakukan prediksi interaksi pengikatan molekuler dengan menggunakan perangkat lunak yaitu PyMOL (Schrödinger, United States), AutoDockTools Ver 1.5.7 (Molecular Graphic Laboratory, The Scripps Research Institute, United States), dan BIOVIA Discovery Studio 2021 (Dassault Systèmes, France). Hasil validasi metode docking mendapatkan nilai RMSD yang tergolong baik (< 2Å). Nilai energi ikatan bebas (∆G) terendah dari senyawa volatil bunga sawit pada reseptor DNA gyrase berturut-turut yaitu kompleks reseptor dengan ligan anethole (-5.23 kkal/mol), methyl eugenol (-5.15 kkal/mol), estragol (-4.93 kkal/mol), 1-octanamine, n-methyl (-4.27 kkal/mol), ethyl oleate (-4.11 kkal/mol), dan anisole (-3.97 kkal/mol). Nilai energi ikatan bebas (∆G) terendah dari senyawa volatil bunga sawit pada reseptor lipid binding protein berturut-turut yaitu kompleks reseptor dengan ligan methyl eugenol (-5.61 kkal/mol), anethole (-5.51 kkal/mol), ethyl oleate (-5.49 kkal/mol), estragol (-5.29 kkal/mol), anisole (-4.31 kkal/mol), 1-octanamine, n-methyl (-3.89 kkal/mol). Clorobiocin dan picolinamide sebagai kontrol positif memiliki nilai energi ikatan bebas (∆G) yang lebih rendah terhadap DNA gyrase dan lipid binding protein sebesar -5.88 kkal/mol dan -8.10 kkal/mol berturut-turut.
References
Anggraeni, T., Rahayu, S., Ahmad, I., Esyanti, R.R., & Putra, R.E. (2013). Resources partitioning and different foraging behavior is the basis for the coexistence of Thrips hawaiiensis (Thysanoptera: Tripidae) and Elaeidobius kamerunicus (Coleoptera : Curculionidae) on oil palm (Elaeis guineensis Jacq) flower. Journal of Entomology and Nematology, 5(August), 59–63.
Anita Y, Radifar M, Kardono LBS, Hanafi M, Enade P. Structure-based design of eugenol analogs as potential estrogen receptor antagonists Abstract : Background : 2012;8(19).
M Arsita, Lestari U, Elisma, MR Efendi MR Efendi., 2022. Physical Properties and AntiMosquito Activities of Lotion Male from Palm Flower Extract (Elaeis guineensis Jacq.). Indonesian Journal of Pharmaceutical Science and Technology vol 1(supp 1) hal 50-59.
Kartasasmita, R.E., Herowati, R. and Gusdinar, T., 2010. Docking study of quercetin derivatives on inducible nitric oxide synthase and prediction of their absorption and distribution properties. Journal of Applied Sciences (Faisalabad), 10(23), pp.3098-3104.
Lafitte, D., Lamour, V., Tsvetkov, P.O., Makarov, A.A., Klich, M., Deprez, P., Moras, D., Briand, C. and Gilli, R., 2002. DNA gyrase interaction with coumarin-based inhibitors: the role of the hydroxybenzoate isopentenyl moiety and the 5'-methyl group of the noviose. Biochemistry, 41(23), pp.7217-7223.
Lestari U., Maya Arsita., 2022., Formulasi Dan Uji Aktivitas Losion Dari Ekstrak Bunga Sawit Jantan (Elaeis guineensis Jacq.) Sebagai Anti Nyamuk., Repository Universitas Jambi.
Listyani, T.A., Herowati, R. and Djali, A.D., 2018. Analisis docking molekuler senyawa derivat phthalimide sebagai inhibitor non-nukleosida HIV-1 reverse transcriptase. Jurnal Farmasi Indonesia, 15(2), pp.123-134.
Oblak, M., Kotnik, M. and Solmajer, T., 2007. Discovery and development of ATPase inhibitors of DNA gyrase as antibacterial agents. Current Medicinal Chemistry, 14(19), pp.2033-2047.
Paige, L.A., Christensen, D.J., Gron, H., Norris, J.D., Gottlin, E.B., Padilla, K.M. C, C.Y., Ballas, L.M., Hamilton, P.T., Mcdonnell, D.P., Fowlkes DM. Estrogen Receptor (ER) Modulators Each Induce Distinct Conformational Changes in ER alpha and ER beta. Proc. Natl. Acad. Sci. USA. 1999;(96):3999–4004.
Pries, V., Nöcker, C., Khan, D., Johnen, P., Hong, Z., Tripathi, A., Keller, A.L., Fitz, M., Perruccio, F., Filipuzzi, I. and Thavam, S., 2018. Target identification and mechanism of action of picolinamide and benzamide chemotypes with antifungal properties. Cell chemical biology, 25(3), pp.279-290
Tang, Y. & Marshall G. Drug Design and Discovery. New York: Humana Press; 2011. p. 1–5.
Yarden, Y., Kuang, W.J., Yang‐Feng, T., Coussens, L., Munemitsu, S., Dull, T.J., Chen, E., Schlessinger, J., Francke, U. and Ullrich, A., 1987. Human proto‐oncogene c‐kit: a new cell surface receptor tyrosine kinase for an unidentified ligand. The EMBO journal, 6(11), pp.3341-3351.
