Abstract
BackgroundSince the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally. Although there are some vaccine cocktails in circulation, the emergence of more virulent variants of SARS-CoV-2 may make the eradication of COVID-19 more difficult. Nsp16 is an S-adenosyl-L-Methionine-dependent methyltransferase that plays an important role in SARS-CoV-2 viral RNA cap formation—a crucial process that confers viral stability and prevents virus detection by cell innate immunity mechanisms. This unique property makes nsp16 a promising molecular target for COVID-19 drug design. Thus, this study aimed to identify potent phytocompounds that can effectively inhibit SARS-CoV-2 nsp16. We performed in silico pharmacokinetic screening and molecular docking studies using 100 phytocompounds—isolated from fourteen Nigerian plants—as ligands and nsp16 (PDB: 6YZ1) as the target. ResultsWe found that only 59 phytocompounds passed the drug-likeness analysis test. However, after the docking analysis, only six phytocompounds (oxopowelline, andrographolide, deacetylbowdensine, 11, 12-dimethyl sageone, sageone, and quercetin) isolated from four Nigerian plants (Crinum jagus, Andrographis paniculata, Sage plants (Salvia officinalis L.), and Anacardium occidentale) showed good binding affinity with nsp16 at its active site with docking score ranging from − 7.9 to − 8.4 kcal/mol. ConclusionsOur findings suggest that the six phytocompounds could serve as therapeutic agents to prevent viral survival and replication in cells. However, further studies on the in vitro and in vivo inhibitory activities of these 6 hit phytocompounds against SARS-CoV-2 nsp16 are needed to confirm their efficacy and dose.
Highlights
Since the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally
Coronaviruses have the largest genomes of all RNA viruses with approximately 29,800 bases that encode 4 structural proteins, 9 accessory proteins, and 16 non-structural proteins numbered from nsp1-16 which are essential for the viral life cycle [6,7,8]
Drug‐likeness analysis of selected phytocompounds A drug-likeness analysis is an important segment of drug development that is used to identify the biological properties of drug candidates
Summary
Since the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally. Nsp is an S-adenosyl-L-Methionine-dependent methyltransferase that plays an important role in SARS-CoV-2 viral RNA cap formation—a crucial process that confers viral stability and prevents virus detection by cell innate immunity mechanisms. This unique property makes nsp a promising molecular target for COVID-19 drug design. Coronaviruses have the largest genomes of all RNA viruses with approximately 29,800 bases that encode 4 structural proteins, 9 accessory proteins, and 16 non-structural proteins (nsp) numbered from nsp which are essential for the viral life cycle [6,7,8] These proteins have been explored as therapeutic targets for COVID-19 drugs, most of the drugs are not without some side effects. It has been shown that the substitution of a conserved region KDKE of nsp is sufficient to attenuate viral infection in vitro and in vivo [11, 12]
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