Molekul: Jurnal Ilmiah Kimia
Vol 18 No 1 (2023)

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

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



Article Info

Publish Date
20 Mar 2023

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.

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Journal Info

Abbrev

jm

Publisher

Subject

Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology

Description

The MOLEKUL is dedicated to fostering advancements in all branches of chemistry and its diverse sub-disciplines. It aims to publish high-quality research encompassing a wide range of topics, including but not limited to Pharmaceutical Chemistry, Biological Activities of Synthetic Drugs, ...