Potential bioactive compounds as SARS-CoV-2 inhibitors from extracts of the marine red alga Halymenia durvillei (Rhodophyta) – A computational study

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. Halymenia durvillei 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 H. 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 pharmacokinetics study also be employed to assess the ability of the natural compounds as oral drugs. These promising results have shown the potentials of H. durvillei as an alternative drug in addressing COVID-19 infection. Accordingly, further studies should explore the effectiveness of these active compounds.

Green algae Caulerpa racemosa compounds as antiviral candidates for SARS-CoV-2: In silico study

“…The GC-MS analysis of the C. racemosa extract identified a total of 92 active compounds, most of which were fatty acids and alkanes, typically the most prominent phytochemicals in this seaweed ( Table S1 ). The profile of bioactive compounds obtained in this present study are similar to those identified previously in the red alga Halymenia durvillei , where 37 compounds where identified, most of which were fatty acids [ 10 ]. Lipids may act antagonistically to viral infection by direct inhibition or by regulating adaptive and inflammatory responses [ 19 ].…”

“…Macroalgae have been proposed in prevention and treatment of COVID-19, including Porphyra umbilicalis, Caulerpa racemosa , and Gelidium sp. [ 10 ]. Of these, the green seaweed C. racemosa is native to South Sulawesi where it is called lawi-lawi and tends to be abundant in shallow coastal water [ 11 ].…”

The SARS‐CoV‐2 main protease (Mpro): Structure, function, and emerging therapies for COVID‐19

“…[38][39][40] Moreover, the discovery of active compounds from natural products remains one of the most important sources for developing novel anti-CoV agents. [41][42][43][44][45][46][47] Therefore, many research groups have devoted their efforts to finding anti-CoV agents in naturally occurring compounds. [48][49][50][51][52] To date, a variety of marketed drugs and other structurally diverse synthetic compounds, as well as a number of natural compounds, have been found to be efficacious inhibitors of SARS-CoV-2 3CL pro , showing great potential for developing novel broad-spectrum anti-CoV agents.…”

“…In recent years, multiple drug discovery strategies have been utilized to find or develop a number of 3CL pro inhibitors against SARS‐CoV‐2, such as drug repurposing, virtual screening coupled with high‐throughput screening (HTS), and structure‐based drug design 38–40 . Moreover, the discovery of active compounds from natural products remains one of the most important sources for developing novel anti‐CoV agents 41–47 . Therefore, many research groups have devoted their efforts to finding anti‐CoV agents in naturally occurring compounds 48–52 .…”

Therapeutic Potential and Nutraceutical Profiling of North Bornean Seaweeds: A Review

“…Seaweed nutraceutical bioactive compounds have great potential in biomedical and pharmaceutical applications [85][86][87][88][89][90][91][92]. Phytochemical analysis of Bornean seaweeds indicated the presence of various nutraceutical bioactive compounds with different properties, including phenolics, flavonoids, alkaloids, alcohols, steroids, fatty acids, terpenoids, etc.…”