De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin

Year 2024, Volume: 11 Issue: 2, 623 - 632, 15.05.2024

Soykan Agar , Barbaros Akkurt , Levent Alparslan

https://doi.org/10.18596/jotcsa.1406290

Abstract

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.

Keywords

Salmon Calcitonin, Coronavirus RNA, Coronavirus Glycoprotein, Molecular Docking, Molecular Dynamics, Hydrogen Contact Mapping

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