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

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Journal of the Turkish Chemical Society Section A: Chemistry
Volume:11 Issue:2
De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin

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

Authors : Soykan Agar, Barbaros Akkurt, Levent Alparslan

Pages : 623-632

Doi:10.18596/jotcsa.1406290

View : 71 | Download : 101

Publication Date : 2024-05-15

Article Type : Research Paper

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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