THEORETICAL STUDIES ON THE CARCINOGENIC ACTIVITY OF ORGANIC COMPOUNDS AND THEIR INTERACTION WITH DNA BASEPAIR

Abstract

In the current studies three classes of carcinogenic compounds were selected to determine their carcinogenic activity at the molecular level using theoretical and computational DFT-B3LYP approach with 6-31G basis set. Carcinogenic compounds are responsible causing mutation in DNA structure, whereas continued replication of this abnormal DNA leads to the process of carcinogenesis. Different geometric and electronic parameters were calculated before and after complex formation of these two classes of carcinogens with DNA base pairs. Most important electronic parameter calculated was Molecular Electrostatic Potential (MESP) giving pictorial representation of Molecular Electrostatic Potential Map.MESP gave an estimate of the regions for electrophilic and nucleophilic attack. Based on the identification of electrophilic centers, extents of carcinogenicity of compounds was determined. It was observed that Benzopyrene was regarded as most reactive compounds with greater number of electrophilic centers. N-Nitrosopiperidine is the one with lesser number of electrophilic centers. Identification of extent of carcinogenicity of carcinogenic compounds can lead to better recognition of potential hazardous compounds in industry as well as in pharmacy.