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All Journal JURNAL FISIKA Computational and Experimental Research in Materials and Renewable Energy (CERiMRE)
Sulisti, Wahyu
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Computer Science & IT Energy Materials Science & Nanotechnology Physics

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Preliminary Study of The Structure of Hesperidin and Neohesperidin as a Potential Inhibitor of SARS-CoV-2 by using The DFT Method Sulisti, Wahyu; Sahiroh, Samakhatus; Rohman, Lutfi; Arkundato, Artoto; Wibawa, Wibawa
Jurnal Fisika Vol 13, No 2 (2023)
Publisher : Universitas Negeri Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/jf.v13i2.47640

Abstract

The discovery of drugs as COVID-19 antivirals has been intensively carried out by researchers as an effort to reduce the number of victims of the COVID-19 pandemic in 2020. The discovery of main protease (Mpro) which plays a role in protein replication and transcription helped researchers identify virus inhibitors. This research has examined the potency of the bioflavonoid compounds hesperidin and the flavanon glycosides neohesperidin and their structural stability as potential inhibitors of SARS-CoV-2 by DFT computation. The first method used is the calculation of density functional theory (DFT) on hesperidin and neohesperidin molecules to optimize the geometry of the molecular structure, analysis of frontier molecular orbitals (FMO), chemical reactivity index, and map electrostatic potential (MEP).
Molecular Docking Study: Identification of Potential Inhibitors in Lavandula Angustifolia Essential Oil Against the Main Protease of Sars-Cov-2 Sahiroh, Samakhatus; Sulisti, Wahyu; Sunnardianto, Gagus Ketut; Setiadipura, Topan; Kharomah, Iklimatul
Computational And Experimental Research In Materials And Renewable Energy Vol 6 No 1 (2023): May
Publisher : Physics Department, Faculty of Mathematics and Natural Sciences, University of Jember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.19184/cerimre.v6i1.43190

Abstract

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
Co-Authors Artoto Arkundato Kharomah, Iklimatul Lutfi Rohman Sahiroh, Samakhatus Sunnardianto, Gagus Ketut Topan Setiadipura, Topan Wibawa Wibawa, Wibawa