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*
DOI: 10.22607/IJACS.2019.703003
Volume 7, Issue 3 | Pages: 76-87
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.
Keywords
Particulate matter2.5 Carcinogenic Toxins Electrophilicity index Binding energy.References
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Citation
Mohmedyasin F. Mansuri, Shravan B. Rathod*. 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. J Appl Pharm Sci. 2019; 7(3):76-87.