Researchers explore drug-repurposing candidates acting against nucleotide-binding pockets of multiple SARS-CoV-2 proteins karolinskainst iitroorkee SARSCoV2 COVID19
By Neha MathurOct 11 2022Reviewed by Aimee Molineux In a recent study published in Virology, researchers pursued direct-acting severe acute respiratory syndrome coronavirus-2 drugs that compete for nucleotide-binding pockets of SARS-CoV-2 proteins.
Previously, researchers have formulated nucleotide derivatives competing with the physiological nucleotides for binding to the NBPs of the viral proteins as antiviral medications. For instance, the US Food and Drug Administration approved azidothymidine as an anti-human immunodeficiency virus drug that acts against its reverse transcriptase protein.
The team performed molecular docking of several nucleotide mono- and tri-phosphate [], and remdesivir. The latter, a nucleotide prodrug of an adenosine analog, served as a positive control. The researchers marked any molecule as a potential drug candidate if it exhibited a favorable molecule toxicity range and pharmacokinetic properties.
First, the researchers selected the top 30 compounds whose binding energy was equal to or greater than positive control in the selected set of the SARS-CoV-2 proteins. The team predicted the drug-likeness of the best ten compounds of those 30. They obtained the final, binding energy after the compounds' molecular docking. Although these ten compounds had high binding energies for the viral targets, their physicochemical parameters for the drug-likeness did not show acceptable properties.
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