Carcinogenic Toxicity of Cigarette Smoke: A Computational Enzymatic Interaction and DNA Repair Pathways

We have performed the interaction analysis of cigarette smoke carcinogens with the enzymes involved in DNA repair mechanisms. Cigarette smoke’s derivatives like 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL) are well known carcinogens. The binding efficiency of carcinogens with enzymes obtained from docking methods were ranging from +36.96 to −7.47 kcal/mol. Binding efficiency was characterized for the enzymes sharing equivalent or better interaction as compared to positive control. Also we have analyzed the interaction pattern of NNK and NNAL with DNA. The present study suggests that NNK and NNAL may alter the DNA repair machinery that could initiate the progression of tumor leading to cancer. Computational method explores the toxicological characteristics of these enzymes and also opening an opportunity for researchers.