Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2
SARS-CoV-2, also known as, Covid-19 is an almost globally endemic disease that has infected hundreds of millions of people and caused ongoing deaths. Researchers are still trying to search for effective drugs against Covid-19. Currently, with the development of science and technology, the process of...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Physics Department, Faculty of Mathematics and Natural Sciences University of Jember
2023-05-01
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| Series: | Computational and Experimental Research in Materials and Renewable Energy |
| Online Access: | https://jurnal.unej.ac.id/index.php/CERiMRE/article/view/43190 |
| _version_ | 1797692154079870976 |
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| author | Samakhatus Sahiroh Wahyu Sulisti Gagus Ketut Sunnardianto Topan Sediatipura Iklimatul Kharomah |
| author_facet | Samakhatus Sahiroh Wahyu Sulisti Gagus Ketut Sunnardianto Topan Sediatipura Iklimatul Kharomah |
| author_sort | Samakhatus Sahiroh |
| collection | DOAJ |
| description | SARS-CoV-2, also known as, Covid-19 is an almost globally endemic disease that has infected hundreds of millions of people and caused ongoing deaths. Researchers are still trying to search for effective drugs against Covid-19. Currently, with the development of science and technology, the process of drug discovery through simulated environments is becoming increasingly accurate and yielding rapid results. The protease crystal structure of Covid-19 plays a crucial role in viral replication and represents promising primary targets for antiviral drug discovery and therapy. Lavender and N3 compound ligands were used as test ligands. A total of 9 lavender ligand compounds were subjected to testing using the molecular docking method. Molecular docking aims to achieve the optimal conformation of both the protein and ligand, as well as the relative orientation between them. The analysis conducted during molecular docking includes the determination of the inhibition constant and the study of interactions between the protein and ligand.
Keywords: Covid-19, docking, N3, ligand |
| first_indexed | 2024-03-12T02:23:29Z |
| format | Article |
| id | doaj.art-d864ff8df4064f56b26c6af30e1b6a92 |
| institution | Directory Open Access Journal |
| issn | 2747-173X |
| language | English |
| last_indexed | 2024-03-12T02:23:29Z |
| publishDate | 2023-05-01 |
| publisher | Physics Department, Faculty of Mathematics and Natural Sciences University of Jember |
| record_format | Article |
| series | Computational and Experimental Research in Materials and Renewable Energy |
| spelling | doaj.art-d864ff8df4064f56b26c6af30e1b6a922023-09-06T01:08:15ZengPhysics Department, Faculty of Mathematics and Natural Sciences University of JemberComputational and Experimental Research in Materials and Renewable Energy2747-173X2023-05-0161434810.19184/cerimre.v6i1.4319043190Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2Samakhatus Sahiroh0Wahyu Sulisti1Gagus Ketut Sunnardianto2Topan Sediatipura3Iklimatul Kharomah4Department of Physics, Faculty of Mathematics and Natural Science, Universitas Jember, Jember, IndonesiaDepartment of Physics, Faculty of Mathematics and Natural Science, Universitas Jember, Jember, IndonesiaResearch Center for Quantum Physics, National Research and Innovation Agency (BRIN), Tangerang Selatan, Banten, IndonesiaResearch Center for Nuclear Reactor Technology National Research and Innovation Agency (BRIN), Tangerang Selatan, Banten, IndonesiaDepartment of Physics, Faculty of Mathematics and Natural Science, Universitas Jember, Jember, IndonesiaSARS-CoV-2, also known as, Covid-19 is an almost globally endemic disease that has infected hundreds of millions of people and caused ongoing deaths. Researchers are still trying to search for effective drugs against Covid-19. Currently, with the development of science and technology, the process of drug discovery through simulated environments is becoming increasingly accurate and yielding rapid results. The protease crystal structure of Covid-19 plays a crucial role in viral replication and represents promising primary targets for antiviral drug discovery and therapy. Lavender and N3 compound ligands were used as test ligands. A total of 9 lavender ligand compounds were subjected to testing using the molecular docking method. Molecular docking aims to achieve the optimal conformation of both the protein and ligand, as well as the relative orientation between them. The analysis conducted during molecular docking includes the determination of the inhibition constant and the study of interactions between the protein and ligand. Keywords: Covid-19, docking, N3, ligandhttps://jurnal.unej.ac.id/index.php/CERiMRE/article/view/43190 |
| spellingShingle | Samakhatus Sahiroh Wahyu Sulisti Gagus Ketut Sunnardianto Topan Sediatipura Iklimatul Kharomah Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 Computational and Experimental Research in Materials and Renewable Energy |
| title | Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 |
| title_full | Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 |
| title_fullStr | Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 |
| title_full_unstemmed | Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 |
| title_short | Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 |
| title_sort | molecular docking study identification of potential inhibitors in lavandula angustifolia essential oil against the main protease of sars cov 2 |
| url | https://jurnal.unej.ac.id/index.php/CERiMRE/article/view/43190 |
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