Effect of peptidic backbone on the nucleic acid dimeric strands

Abstract

This study explores the effect of N-(2-aminoethyl)-glycine peptide chain incorporated at the backbone of nucleic acid dimeric strands on the basis of reactivity descriptors. The structures of obtained PNA dimeric strands were examined through backbone (α, β, γ, δ, ε and ω) and linker (χ¹, χ² and χ³) torsions. The calculated torsions were found to coincide well the available experimental and theoretical data. The peptidic chain incorporated nucleic acid dimers show a drastic change in global reactivity descriptor (gr) values. The vertical ionisation potential (VIP) and polarizability (α′) of peptide chain incorporated Guanine constructs are found to be higher by about 0.24 eV and 98.49 ų than their natural counterparts. The obtained gr along with frontier molecular orbitals depict G-containing dimeric strands to have efficient donor and acceptor capability with improved sensitivity upon peptide chain inclusion. This study in general could serve as a basic tool to understand the reactivity properties of PNA modularities, which are the possible building blocks of extended nanostructures.

GRAPHICAL ABSTRACT

KEYWORDS:

• DFT
• HOMO–LUMO
• PNA
• reactivity
• dimeric strands

Acknowledgement

The Authors are thankful to the ‘Bioinformatics Resources and Applications Facility (BRAF), C-DAC, Pune’ for offering the computational facilities to carry out this work. Also, Author IK is thankful to the GRG Institutions, Coimbatore, India for providing workstation to carry out this work.

Disclosure statement

No potential conflict of interest was reported by the authors.