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.
