Next Article in Journal
Opioids and Their Receptors: Present and Emerging Concepts in Opioid Drug Discovery
Previous Article in Journal
Chemical Composition of Natural Hydrolates and Their Antimicrobial Activity on Arcobacter-Like Cells in Comparison with Other Microorganisms
Open AccessArticle

Identification of Persuasive Antiviral Natural Compounds for COVID-19 by Targeting Endoribonuclease NSP15: A Structural-Bioinformatics Approach

1
Department of Biology, College of Sciences, University of Ha’il, Ha’il 2440, Saudi Arabia
2
Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, University of Ha’il, Ha’il 2440, Saudi Arabia
*
Author to whom correspondence should be addressed.
Molecules 2020, 25(23), 5657; https://doi.org/10.3390/molecules25235657
Received: 3 October 2020 / Revised: 16 November 2020 / Accepted: 24 November 2020 / Published: 1 December 2020
SARS-CoV-2 is a positive-stranded RNA virus that bundles its genomic material as messenger-sense RNA in infectious virions and replicates these genomes through RNA intermediates. Several virus-encoded nonstructural proteins play a key role during the viral life cycle. Endoribonuclease NSP15 is vital for the replication and life cycle of the virus, and is thus considered a compelling druggable target. Here, we performed a combination of multiscoring virtual screening and molecular docking of a library of 1624 natural compounds (Nuclei of Bioassays, Ecophysiology and Biosynthesis of Natural Products (NuBBE) database) on the active sites of NSP15 (PDB:6VWW). After sequential high-throughput screening by LibDock and GOLD, docking optimization by CDOCKER, and final scoring by calculating binding energies, top-ranked compounds NuBBE-1970 and NuBBE-242 were further investigated via an indepth molecular-docking and molecular-dynamics simulation of 60 ns, which revealed that the binding of these two compounds with active site residues of NSP15 was sufficiently strong and stable. The findings strongly suggest that further optimization and clinical investigations of these potent compounds may lead to effective SARS-CoV-2 treatment. View Full-Text
Keywords: SARS-CoV-2; NSP15; virtual screening; molecular dynamics; natural compounds SARS-CoV-2; NSP15; virtual screening; molecular dynamics; natural compounds
Show Figures

Figure 1

MDPI and ACS Style

Saeed, M.; Saeed, A.; Alam, M.J.; Alreshidi, M. Identification of Persuasive Antiviral Natural Compounds for COVID-19 by Targeting Endoribonuclease NSP15: A Structural-Bioinformatics Approach. Molecules 2020, 25, 5657. https://doi.org/10.3390/molecules25235657

AMA Style

Saeed M, Saeed A, Alam MJ, Alreshidi M. Identification of Persuasive Antiviral Natural Compounds for COVID-19 by Targeting Endoribonuclease NSP15: A Structural-Bioinformatics Approach. Molecules. 2020; 25(23):5657. https://doi.org/10.3390/molecules25235657

Chicago/Turabian Style

Saeed, Mohd; Saeed, Amir; Alam, Md J.; Alreshidi, Mousa. 2020. "Identification of Persuasive Antiviral Natural Compounds for COVID-19 by Targeting Endoribonuclease NSP15: A Structural-Bioinformatics Approach" Molecules 25, no. 23: 5657. https://doi.org/10.3390/molecules25235657

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop