通过 PNA-Calcitonin 抑制冠状病毒 RNA 糖蛋白的全新药物设计

Soykan Agar, B. Akkurt, Levent Alparslan
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摘要

研究人员利用鲑降钙素 9 - 19 和多肽核酸 (PNA) 的有机化学结构进行了新药设计,以抑制冠状病毒核糖核酸(RNA)-糖蛋白复合物。PNA 具有聚酰胺骨架和胸腺嘧啶悬垂基团,可选择性地结合并抑制 RNA-糖蛋白复合物的腺嘌呤结构域。与此同时,分子对接和分子动力学研究显示,PNA 具有很高的抑制对接能(-12.1 kcal/mol)和显著良好的抑制常数(124.1 µM),证实了其对冠状病毒 RNA-Glycoprotein 复合物的高效核苷酸特异性沉默作用。
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De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin
De novo drug design has been studied utilizing the organic chemical structures of Salmon Calcitonin 9 - 19 and Peptide Nucleic Acid (PNA) to suppress Coronavirus Ribonucleic Acid (RNA)-Glycoprotein complex. PNA has a polyamide backbone and Thymine pendant groups to selectively bind and inhibit Adenine domains of the RNA-Glycoprotein complex. While doing so, molecular docking and molecular dynamics studies revealed that there is great inhibition docking energy (-12.1 kcal/mol) with significantly good inhibition constant (124.1 µM) values confirming the efficient nucleotide-specific silencing of Coronavirus RNA-Glycoprotein complex.
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