# Potential bioactive compounds as SARS-CoV-2 inhibitors from extracts of the marine red alga Halymenia durvillei (Rhodophyta) – A computational study
> Tassakka A.C.M.A.R.

URL kanonis: https://discover.unhas.ac.id/publications/potential-bioactive-compounds-as-sars-cov-2-inhibitors-from-extracts-of-the-mari
Jurnal / Konferensi: Arabian Journal of Chemistry
Tahun terbit: 2021
DOI: https://doi.org/10.1016/j.arabjc.2021.103393
ISSN: 18785352
Kuartil SJR: Q1
Citations: 24

## Authors
- Tassakka A.C.M.A.R.

## Abstract
The respiratory infection COVID-19 caused by the virus SARS CoV-2 has continued to be a major health problem worldwide and has caused more than a million mortalities. Even if the development of COVID-19 vaccines has shown much progress, efforts to find novel, natural anti-viral drugs should be pursued. <i>Halymenia durvillei</i> is a marine red alga widely distributed around Southeast Asia. This study aimed to develop new anti SARS CoV-2 compounds from ethanolic and ethyl acetate extracts of <i>H. durvillei</i> via a computational approach, focusing onthe inhibitory action against the main protease (3CL-Mpro). In this study, 37 compounds were extracted and identified by GC-MS analysis. The potentials of compounds 1-2 tetradecandiol and E,E,Z-1,3,12-nonadecatriene-5,14-diol were identified for therapeutic purposes based on our pharmacophore study, while cholest-5-En-3-Ol (3.Beta.)- had a high fitness score in molecular docking studies both in monomer and dimer state compared to the N3 inhibitor and remdesivir affinity scores. As these compounds show competitive affinity scores against the 3CL-Mpro, these natural compounds may be effective for the treatment of COVID-19 infection. The ADME and pharmacokinetic studies should also be employed to assess the ability of the natural compounds as oral drugs. These promising results have shown the potentials of <i>H. durvillei</i> as an alternative drug in addressing COVID-19 infection. Accordingly, further studies should explore the effectiveness of these active compounds.

## Keywords
- Chemistry
- Pharmacophore
- ADME
- Drug
- Coronavirus disease 2019 (COVID-19)
- Binding affinities
- Pharmacology
- Protease
- Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
- Stereochemistry
- Traditional medicine
- Enzyme
- Biochemistry
- Infectious disease (medical specialty)
- Biology
- Receptor
- Medicine
- Disease
- Pathology

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Sumber: Discover Unhas — RIMS Universitas Hasanuddin.
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