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- MakaleAçık Erişim2024Scopus SJRQ3De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin
Agar, Soykan; Akkurt, Barbaros; Alparslan, Levent
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 bind and selectively 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.
AtıfScopus1OpenAlex3TR Dizin2
İncele - MakaleAçık Erişim2024Scopus SJRQ3New Drug Design to Suppress Nonalcoholic Steatohepatitis
Agar, Soykan; Akkurt, Barbaros; Ulukaya, Engin
A de novo designed biomolecule called INASHD was utilized through computer-aided drug design techniques to specifically target β2-spectrin, effectively suppressing and preventing NASH disease. Advanced computational software tools concerning the technologies of molecular docking and molecular dynamics (MD), were employed to showcase the drug's remarkable ability to efficiently suppress and control the α-helical topology of β2-spectrin. This protein is a vital component within the disease pathway. We successfully devised an effective design suppressing β2-spectrin, exhibiting an inhibition score surpassing any other molecule documented in scientific literature. With robust support from validated computational software, this bioorganic structure holds significant value and can be applied for a patent due to its innovative design. It shows promising potential for delivering positive outcomes in various stages, including in vitro, in vivo, ex vivo, and human phase studies.
AtıfScopus2OpenAlex4TR Dizin3İncele - DergiJournal of the Turkish Chemical Society, Section A: Chemistry