Abstract:
In the present work, Interaction studies of eight anticancer drugs with the DNA base
pairs have been carried out on molecular level using theoretical and computational
DFT studies. An investigation of interactions was carried out by analyzing the changes
in geometric and electronic parameters of anticancer drugs before and after complex
formation with DNA base pairs. Based on these observations the Azonafide and
Camptothecin were kept under the category of intercalators and Thioguanine, 5-
BromoUracil, Carmustine, Psoralen, Berenil and Pentamidine were kept under the
category of non-intercalators. The evaluation of electronic and geometric parameters
suggested that 5- BromoUracil is the strongest acceptor with the highest
electrophilicity index and least chemical hardness. It was also found that 5-
BromoUracil is the most reactive, least stable and hence most potent antitumor drug
among all other anticancer drugs under study and Pentamidine was found to be least
potent of eight anticancer drugs. It was observed that 5-BromoUracil acted as base
pair replacer developing strong covalent interactions with DNA base pairs. However,
Pentamidine interacted with base pairs through non covalent mode of interaction. This
investigation ultimately leads to elucidate the different anticancer compound classes as
potential pharmaceutical groups and therefore, design new anticancer drugs with
higher affinity with DNA basepairs
