AI Article Synopsis
- * Researchers sought to find small molecules that could bind to the SAM-binding site of this protein complex to potentially block its methyltransferase activity.
- * After screening 300 compounds, six potential inhibitors were identified, with oleuropein, a dietary compound, showing promise as an effective inhibitor of this methyltransferase activity.
Article Abstract
The COVID-19 pandemic caused by SARS-CoV-2 has resulted in an international health emergency. The SARS-CoV-2 nsp16 is an S-adenosyl-L-methionine (SAM)-dependent methyltransferase, and with its cofactor nsp10, is responsible for RNA cap formation. This study aimed to identify small molecules binding to the SAM-binding site of the nsp10-nsp16 heterodimer for potential inhibition of methyltransferase activity. By screening a library of 300 compounds, 30 compounds were selected based on binding scores, side-effects, and availability. Following more advanced docking, six potential lead compounds were further investigated using molecular dynamics simulations. This revealed the dietary compound oleuropein as a potential methyltransferase inhibitor.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8032478 | PMC |
| http://dx.doi.org/10.1016/j.cplett.2021.138618 | DOI Listing |
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