2023
DOI: 10.3390/md21120626
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A Multifaceted Computational Approach to Understanding the MERS-CoV Main Protease and Brown Algae Compounds’ Interaction

Hattan S. Gattan,
Maha Mahmoud Alawi,
Leena H. Bajrai
et al.

Abstract: Middle East Respiratory Syndrome (MERS) is a viral respiratory disease caused b a special type of coronavirus called MERS-CoV. In the search for effective substances against the MERS-CoV main protease, we looked into compounds from brown algae, known for their medicinal benefits. From a set of 1212 such compounds, our computer-based screening highlighted four—CMNPD27819, CMNPD1843, CMNPD4184, and CMNPD3156. These showed good potential in how they might attach to the MERS-CoV protease, comparable to a known inh… Show more

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Cited by 4 publications
(1 citation statement)
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“…Historically, marine organisms have been a rich source of bioactive compounds, with a notable track record in drug discovery [7]. Marine-derived molecules possess unique chemical structures not found in terrestrial compounds, which have been translated into therapeutic agents for a myriad of conditions, including viral infections [8][9][10][11]. Their diverse secondary metabolites, produced as chemical defenses against the complex marine environment, have provided novel scaffolds for developing antiviral agents [9].…”
Section: Introductionmentioning
confidence: 99%
“…Historically, marine organisms have been a rich source of bioactive compounds, with a notable track record in drug discovery [7]. Marine-derived molecules possess unique chemical structures not found in terrestrial compounds, which have been translated into therapeutic agents for a myriad of conditions, including viral infections [8][9][10][11]. Their diverse secondary metabolites, produced as chemical defenses against the complex marine environment, have provided novel scaffolds for developing antiviral agents [9].…”
Section: Introductionmentioning
confidence: 99%