Virtual Screening of Tricyclic Compounds as DNA Intercalators | Abstract
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Virtual Screening of Tricyclic Compounds as DNA Intercalators

Author(s): Priyobrata Nath, Sougata Mukherjee, Agnish Mukherjee, Subhasis Banerjee

In present days, cancer is one of the key contributors to the overall mortality rate. Several approaches are made in controlling the fatality. DNA intercalation has already been considered one of the highly applied approaches. A more rational design and application of novel DNA intercalators, with both higher efficiency and selectivity, constitutes an urgent task in medicinal chemistry. In order to develop an understanding of binding pattern between both DNA and intercalators, molecular docking study was conducted. Considering the structural feature of the cocrystal, i.e., BFA50 (9-bromo-phenazine-1-carboxylic acid (2-dimethylamino-ethyl)-amide) three different series of thirty compounds were designed, in which the side chain and the central tricyclic system, both were altered. Binding enrgy and docking were the two parameters set to assess the quality of the virtually developed compounds. Highest alignment was observed to those compounds which possess either hydroxyl or methyl group in their side chain. Therefore, it can be concluded that owing to their binding pattern, compounds as2, ps2, ps3, ps7, ps8, ss2, ss8 were the highly active among all.