P-ISSN 2587-2400 | E-ISSN 2587-196X
EJMO Volume : 4 Issue : 4 Year : 2020
EJMO. 2020; 4(4): 319-323 | DOI: 10.14744/ejmo.2020.72548

Screening of Preferential Binding Affinity of Selected Natural Compounds to SARS-CoV-2 Proteins Using in Silico Methods

Nikolina Tomic1, Lejla Pojskic1, Abdurahim Kalajdzic1, Jasmin Ramic1, Naida Lojo Kadric1, Tarik Ikanovic2, Milka Maksimovic1, Naris Pojskic1
1University of Sarajevo – Institute for Genetic Engineering and Biotechnology, Sarajevo, Bosnia and Herzegovina, 2Faculty of Science-University of Sarajevo, Sarajevo, Bosnia and Herzegovina

Objectives: The global burden of the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causing the corona virus disease-19 (COVID-19) is enormous. No definitive treatment and prophylactic guidelines for COVID-19 currently exist except for physical distancing and aerial barriers between individuals. This work explored the natural compound-binding efficiency of SARS-CoV-2 proteins essential for host cell interaction and infection. Methods: The binding activity of artemisinin to SARS-CoV-2 spike glycoprotein (Protein Data Bank (PDB) ID: 6VYB), SARS-CoV-2 main protease (3C-like main protease (3CLpro); PDB ID: 6Y84) and SARS-CoV-2 papain-like protease (PLpro; PDB ID: 6W9C), were tested using in silico methods. Moreover, chloroquine and hesperidin were used as the positive control of binding affinity and proven therapeutic effect, respectively. Results: The highest affinities for binding to all tested SARS-CoV-2 proteins are observed for hesperidin (?5.8,?10.0, and ?8.1 kcal/mol), then for artemisinin (?4.8,?8.3, and ?6.0 kcal/mol), and the lowest for chloroquine (?4.1,?8.2, and ?4.8 kcal/mol). Artemisinin, hesperidin, and chloroquine had similar positioning toward targeted proteins at specific sites when these interactions were visualized. Conclusion: This study shows that artemisinin has the potential to bind and inhibit the SARS-CoV-2 spike protein, the 3CLpro main protease, and PLpro proteinase similar to hesperidin and chloroquine that have been proven as antivirals in previous preclinical and clinical studies. Keywords: Artemisinin, molecular docking study, SARS-CoV-2 proteins


Cite This Article

Tomic N, Pojskic L, Kalajdzic A, Ramic J, Kadric N, Ikanovic T, Maksimovic M, Pojskic N. Screening of Preferential Binding Affinity of Selected Natural Compounds to SARS-CoV-2 Proteins Using in Silico Methods. EJMO. 2020; 4(4): 319-323

Corresponding Author: Lejla Pojskic

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