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Abstract

Investigation of Promising Antiviral Candidate Molecules based on Algal Phlorotannin for the Prevention of COVID-19 Pandemic by in silico Studies

Background: Coronavirus disease 19 (COVID-19) is a highly contagious and pathogenic viral infection. Research has been stepped up due to the lack of vaccine for this viral infection and no effective treatment against this new virus. In order to control the spread, the effectiveness of algal phlorotannin-derived natural molecules on COVID-19, which are easy to obtain, maintainable and have antiviral efficacy by focusing on the Spike (S) protein of the virus, was investigated by in silico methods.

Material and methods: In this study, molecular docking was performed to highlight the emerging role of the top three molecules amongst the selected 11 compounds against SARS CoV-2-RBD/ACE2 and SARS CoV-2-Spike /TMPRSS2.

Results: An in silico model of algal molecules interactivity on SARS CoV-2-RBD/ACE2 and SARS CoV-2-Spike /TMPRSS2 receptor was observed. Results suggested that based on in silico model, out of algal phlorotannin ligands, only a diecol showed good binding affinity toward SARS CoV-2-RBD/ACE2 interface, compared as remdesivir, chloroquine and hydroxychloroquine sulfate. Moreover within these potential molecules based phlorofucofuroeckol B can also be protector for only TMPRSS2.

Conclusions: In future, these results may be aid to direction of the design and development of potent drugs for COVID-19 treatment based on the severity of infection.


Author(s):

Khattab Al-Khafaji, Eyup Ilker Saygili, Tugba Taskin-Tok, Zafer Cetin, Selin Sayın, Sinem Ugur, Merve Goksin Karaaslan8 Oral Cenk Aktas, Haroon Khan and Esra Küpeli Akkol*



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