Indian Journal of Advances in Chemical Science Volume: 7, Issue :3 , August 2019

ISSN No.: 2320-0898 (Print); 2320-0928 (Electronic)

DOI: 10.22607/IJACS.2018.703003

Research Article

In Silico Investigation of Charge Transfer and Non-covalent Interactions between Nitro-polycyclic Aromatic Hydrocarbons and DNA/RNA Bases and Base Pairs using Density Functional Theory

Mohmedyasin F. Mansuri, Shravan B. Rathod*

ABSTRACT

The electrophilicity-based charge transfer (ECT) between nine nitro-polycyclic aromatic hydrocarbons (NPAHs) and seven DNA/RNA bases and base pairs was investigated and compared using ΔN and ECT methods at density functional theory level theory. The ground-state geometries of molecules were optimized at density hybrid functional B3LYP and Pople basis set 6-31 G*. ΔN and ECT methods predict different results for charge transfer, and ECT method has a considerably higher amount of charge transfer between two systems compared to ΔN method. Binding energies of NPAHs with Guanine-cytosine watson-crick (GCWC) and Adenine-thymine watson-crick (ATWC) base pairs were calculated and then corrected using B3LYP-gCP-D3/6-31G* scheme. The topological analysis of electron charge density was performed to investigate the non-covalent interactions between NPAHs and DNA/RNA bases and base pairs using atoms in molecules (AIM) approach.
 

Key words: Particulate matter2.5, Carcinogenic, Toxins, Electrophilicity index, Binding energy.

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