Farida, Farida (2019) Analisis Docking Molekuler Senyawa-senyawa Acetogenin dari Tanaman Sirsak (Annona muricata L.) sebagai Antikanker Hati. Skripsi thesis, Universitas Setia Budi.
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Abstract
Liver cancer is the third most common cause of death in the world, with an incidence of 781,631. Some of the receptors that play a role in regulation of liver cancer are extra-large B-cell lymphoma (BCL-XL) and extracellular regulated protein kinase 1/2 (ERK1/2). Acetogenin compounds from soursop plants (Annona muricata) which have activity in vitro and in silico against liver cancer are used as test ligands as well as BCL-XL and ERK1/2 as molecular docking targets to determine drug interactions with receptors. The purpose of this research is to predict interaction of acetogenins from A. muricata against BCL-XL and ERK1 / 2 as target molecule for liver cancer. The prediction of interaction is done with PyRx 0.8 software then visualization using DiscoveryStudio Visualizer and PyMOL. The test ligands were prepared using MarvinSketch and VegaZZ. Targeted macromolecules were optimized using AutoDockTools, followed by docking process on test ligands against targeted macromolecules using PyRx 0.8. Visualization of docking results was seen by DiscoveryStudio Visualizer and PyMOL. The results showed that the test ligands were able to interact with BCL-XL and ERK1/2 based on the binding affinity ( bind G ) and the interaction model. The test ligand with the best bind G in BCL-XL was Muricin F (-9.2 kcal / mol), while in ERK1 / 2 were Muricin B (-8.2 kcal / mol) and Muricin D (-8.2 kcal) / mol). The results showed that the interaction model of the test ligands were similar to the original ligand of each targeted proteins. The interaction model that most resembles with original ligand of each proteins was Corossolone on BCL-XL, while Muricin D and Annocatacin B on ERK1/2. Acetogenins from A. muricata had better interactions to BCL-XL than ERK1/2. Key words : acetogenins, BCL-XL, docking, ERK1/2, liver anticancer
Item Type: | Thesis (Skripsi) |
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Uncontrolled Keywords: | acetogenins, BCL-XL, docking, ERK1/2, liver anticancer |
Subjects: | R Medicine > RV Botanic, Thomsonian, and eclectic medicine |
Divisions: | Fakultas Farmasi > Prodi S1 Farmasi |
Depositing User: | Tifany Nur Arfiana |
Date Deposited: | 01 Nov 2019 03:39 |
Last Modified: | 01 Nov 2019 03:39 |
URI: | http://repo.setiabudi.ac.id/id/eprint/3652 |
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