Abstract
Base pairs involving protonated nucleobases play important roles in the DNA republication. Xanthine is an oxidative product of guanine. In this work, we employ density functional theory to investigate the protonation properties of xanthine (X), adenine (A), cytosine (C), guanine (G), and thymine (T). With regard to the proton affinity, we study the protonated base pairs between X and A, C, G, T. The quantum theory of atoms in molecule and the natural bond orbital analysis are employed to elucidate the interaction characteristics. The interaction energy and structural parameters show the relative stability of the protonated base pairs: X:AH+ > X:CH+ > X:GH+ > XH+:T. The occurrence of X(syn):AH+(anti) structure may lead to a G:C → T:A transition.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
