Heterocyclic Anticancer compounds: Using S-NICS Method

Abstract

This work is done for developing of modern anticancer drugs. Many of heterocyclic compounds are known as anticancer drugs such as alkylating agents which have targeted cell DNA causing cell death. Heterocycles’ ring structures are in essence composed by atoms other than carbon, where the most frequent substituents are sulfur, oxygen and nitrogen. In our previous work , it has been exhibited that S-NICS method is an accurate method for estimation the amount of aromaticity in the non-benzenerings similar heterocyclic rings which are popular molecules in organic chemical compounds as anti-cancer disease. Although NICS values for benzene and naphthalene and so on can be indicated as aromaticity criterion, for other molecules such as heterocyclic rings and their derivatives, S-NICS values are much more accurate compare to NICS index.