Electrical modulation properties of DNA drug molecules

Abstract

DNA drug molecules are not only widely used in gene therapy, but also play an important role in controlling the electrical properties for molecular electronics. Covalent binding, groove binding, and intercalation are all important forms of drug DNA interaction. But its applications are limited due to a lack of understanding of the electron transport mechanisms after different drug-DNA interaction modes. Here, we used a combination of density functional theory (DFT) calculations and non-equilibrium Green’s function formulation with decoherence to study the effect of drug molecules on the charge transport property of DNA under three different binding modes. Conductance of DNA is found to decrease from 2.35E-5 G0 to 1.95E-6 G0 upon doxorubicin intercalation due to modifications of the density of states in the near-HOMO region, δG = 1105.13%. Additionally, the conductance of DNA after cDPCP covalent binding increases from 1.02E-6 G0 to 5.25E-5 G0, δG = 5047.06%. While in the case of pentamidine groove binding, because there is no direct change in DNA molecular structure during drug binding, the conductance changes before and after drug binding is much smaller than the two above cases, δG = 90.43%. Our theoretical calculations suggest that the conductance of DNA can be regulated by different drug molecules or switching the interaction modes between small molecules and DNA. Which opens new possibilities for their potential applications in controllable modulation of the electron transport property of DNA.

Potential differentiation of successive SARS-CoV-2 mutations by RNA: DNA hybrid analyses

“…Just like our previous publication [ 39 ]. Here, we also define ΔG to shows the change of conductivity before and after virus mutation where G UM represents the conductance of original virus sequence and G M represents the conductance of mutated sequence.…”