Fine-tuning the DNA conductance by intercalation of drug molecules

TL;DR

This study investigates how intercalating drug molecules like ethidium and daunomycin into DNA affects its electrical conductance, revealing that intercalation can significantly enhance conductance by altering DNA structure.

Contribution

It provides a detailed multiscale modeling analysis showing how drug intercalation modulates DNA conductance, a novel insight for nanoelectronics applications.

Findings

DNA conductance increases by an order of magnitude with intercalation.

Local unwinding of DNA base pairs enhances electronic density-of-states.

Intercalators can be used to tune DNA's electrical properties.

Abstract

In this letter, we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modelling approach where extensive ab-initio calculations are performed on numerous MD-simulated configurations of dsDNA and dsDNA intercalated with two different intercalators, ethidium and daunomycin. DNA conductance is found to increase by one order of magnitude upon drug intercalation due to the local unwinding of the DNA base pairs adjacent to the intercalated sites which leads to modifications of the density-of-states in the near-Fermi energy region of the ligand-DNA complex. Our study suggests that the intercalators can be used to enhance/tune the DNA conductance which opens new possibilities for their potential applications in nanoelectronics.