DFT Study on the Carcinogenicity of some Common Polycyclic Aromatic Hydrocarbons (PAH)

Document Type : Regular Article


1 Department of Applied Sciences, Gauhati University, Guwahati-781014, Assam, India

2 Department of Applied Sciences, Gauhati University, Guwahati -781014, Assam, India

3 Department of Chemistry, Chaiduar College, Gohpur-784168, Assam, India

4 Department of Chemistry, University of Science and Technology, Meghalaya, India



Quantum mechanical study on the interaction between carcinogens and DNA nucleobase is an exciting and significant aspect in cancer research. Common aromatic carcinogens like; β-napthylamine, α-benzopyrone, phthalazine, quinoline, α-naphthol and β-naphthol; comfortably interact with DNA nucleobases (i.e., A, T, G, C, AT & GC) and it happens due to the effective π-π stacking interactions. In general, such type of interaction occurs through intercalation mechanism which takes place via π-stacking and results in very strong interaction with DNA nucleobases. In our case, all the carcinogen-DNA base pair stacked models have been investigated using density functional theory (DFT) method; as it theoretically helps to predict the proper molecular interaction and selectivity of carcinogens with DNA base pairs. Herein, computational calculations have been carried out to analyse the carcinogenicity of some common polycyclic aromatic hydrocarbons (PAH); and study reveals that β-naphthylamine (BNA) is highly GC-specific than that of other aromatic carcinogens. Hence, BNA shows higher carcinogenic or toxic effect on the DNA nucleobase than other selected carcinogens. On the other hand, carcinogens like quinoline (QUN) and phthalazine (PHZ) result in the least carcinogenic effect towards AT and GC base pairs of DNA nucleobases.

Graphical Abstract

DFT Study on the Carcinogenicity of some Common Polycyclic Aromatic Hydrocarbons (PAH)


Volume 11, Issue 3 - Serial Number 40
September 2023
Pages 537-548
  • Receive Date: 21 July 2022
  • Revise Date: 18 August 2022
  • Accept Date: 24 August 2022
  • First Publish Date: 02 September 2022