ACADSTAFF UGM
| Title | : | Penambatan Molekul dan Simulasi Dinamika Molekular Kandungan Minyak Kayu Manis dan Minyak Serai Dapur Sebagai Antibakteri Methicillin Resistant Staphylococcus aureus |
| Author | : |
CAESART KAHARUDIN K (1) AFIF AKMAL AFKAUNI (2) ADITYA YUAN P (3) Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (4) |
| Date | : | 30 2022 |
| Keyword | : | antibiotik,MRSA,bahan alam,penambatan molekul antibiotik,MRSA,bahan alam,penambatan molekul |
| Abstract | : | Molecular Docking and Molecular Dynamics Simulation of Cinnamon Oil and Kitchen Lemongrass Oil as Antibacterial Agent Against Methicillin-Resistant Staphylococcus aureus. The spread of Methicillin-Resistant Staphylococcus aureus (MRSA) caused the research for its antibiotic to become more pressing than ever. One of the research that can be conducted is a molecular docking study. A molecular docking study of natural products from cinnamon and lemongrass oil with Penicillin Binding Protein 2a (PBP2a) enzyme was conducted. This study aims to predict the ability of each natural product to become an MRSA antibiotic. The molecular docking was conducted with AutoDock 4.2 software. The result shows that β-caryophyllene and geranyl acetate have the most potential to become MRSA antibiotics with binding energies of -6.12 kcal/mol and -5.11 kcal/mol and inhibition constants of 32.69 μM and 180.41 µM, respectively. The results of molecular docking were validated using molecular dynamic simulation. Molecular dynamic simulation shows that both complexes have a high root mean square deviation (RMSD) value |
| Group of Knowledge | : | Kimia |
| Original Language | : | Bahasa Indonesia |
| Level | : | Nasional |
| Status | : |
Published
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