Virtual Screening of Natural Compounds Against Six Protein Receptors Coded by The SARS-CoV-2 Genome

  • Fikry Awaluddin
  • Irmanida Batubara Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB ┬ČUniversity. Jl. Raya Dramaga, Bogor, 16680, West Java, Indonesia
  • Setyanto Tri Wahyudi Department of Physics, Faculty of Mathematics and Natural Sciences, IPB University

Abstract

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the virus that causes Coronavirus 2019 (COVID-19). To date, there has been no proven effective drug for the treatment or prevention of COVID-19. A study on developing inhibitors for this virus is carried out using molecular docking simulation methods. 3CL-Pro, PL-Pro, Helicase, N, E, and M protein were used as protein targets. Autodock Vina, Autodock 4.2, and PSOVina were used in this study. This study aims to obtain a model of ligands interactions of active natural compounds against the receptor protein encoded by the SARS-CoV-2 genome and their free binding energy to propose active compounds from natural products that have potential as a drug for COVID-19. Corilagin (-14,42 kcal/mol), Scutellarein 7-rutinoside (-13,2 kcal/mol), Genistein 7-O-glucuronide (-10,52 kcal/mol), Biflavonoid-flavone base + 3O (-11,88 and -9,61 kcal/mol), and Enoxolone (-6,96 kcal/mol) has the best free energy value at each protein target indicating that the compound has the potential as a viral protein inhibitor for further investigation. This research is limited to computer simulations, where the results obtained are still a prediction.

Published
2023-03-20
How to Cite
AWALUDDIN, Fikry; BATUBARA, Irmanida; TRI WAHYUDI, Setyanto. Virtual Screening of Natural Compounds Against Six Protein Receptors Coded by The SARS-CoV-2 Genome. Molekul, [S.l.], v. 18, n. 1, p. 147-158, mar. 2023. ISSN 2503-0310. Available at: <http://jos.unsoed.ac.id/index.php/jm/article/view/7884>. Date accessed: 03 june 2023. doi: https://doi.org/10.20884/1.jm.2023.18.1.7884.
Section
Articles