Activity Prediction of Bioactive Compounds Contained in Etlingera elatior Against the SARS-CoV-2 Main Protease: An In Silico Approach
Open Access
- 30 November 2020
- journal article
- Published by Universitas Muhammadiyah Palangkaraya in Borneo Journal of Pharmacy
- Vol. 3 (4), 235-242
- https://doi.org/10.33084/bjop.v3i4.1634
Abstract
The COVID-19 pandemic has become a serious problem today, with its prevalence increasing every day. The SARS-CoV-2 main protease (MPro) is a promising therapeutic target to inhibit replicating and spreading the virus that causes COVID-19. The compounds contained in the Etlingera elatior plant has the potential. This study aimed to examine the compounds' activity in E. elatior against SARS-CoV-2 MPro using in silico methods. A total of seven compounds contained in E. elatior were obtained from the Knapsack database. The compounds were then docked into the SARS-CoV-2 MPro receptor's active site with the PDB ID 6LU7. Afterward, the biological activities were predicted by the PASS prediction webserver. The molecular docking results showed that ergosterol peroxide and sitostenone had the best binding energy with -10.40 kcal/mol and -9.17 kcal/mol, respectively. The in silico PASS prediction showed it has potential as antiviral therapy. It concluded ergosterol peroxide and sitostenone has the potential as SARS-CoV-2 MPro inhibitor candidate.Keywords
This publication has 27 references indexed in Scilit:
- Immunomodulator Activity of Effervescent Granule of Wualae Fruit (Etlingera elatior (Jack) R.M. Smith) Based on Specific Phagocytic ActivityBorneo Journal of Pharmacy, 2019
- DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphismJournal of Cheminformatics, 2019
- Potensi Antibakteri Ekstrak Metanol dan Senyawa Aromatik dari Buah Wualae (Etlingera elatior)Jurnal Kimia Valensi, 2019
- KNApSAcK-3D: A Three-Dimensional Structure Database of Plant MetabolitesPlant and Cell Physiology, 2013
- New Perspectives on How to Discover Drugs from Herbal Medicines: CAM's Outstanding Contribution to Modern TherapeuticsEvidence-Based Complementary and Alternative Medicine, 2013
- Peptide aldehyde inhibitors challenge the substrate specificity of the SARS-coronavirus main proteaseAntiviral Research, 2011
- KNApSAcK Family Databases: Integrated Metabolite–Plant Species Databases for Multifaceted Plant ResearchPlant and Cell Physiology, 2011
- AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityJournal of Computational Chemistry, 2009
- PASS-predicted design, synthesis and biological evaluation of cyclic nitrones as nootropicsBioorganic & Medicinal Chemistry Letters, 2007
- Polyprotein cleavage mechanism of SARS CoV Mpro and chemical modification of the octapeptidePeptides, 2004