About 10 million die annually from cancer, making it one of the major health issues faced in our time. The aim of this research was to find small organic molecules that could act as catalytic inhibitors of topoisomerase IIα (topo IIα), causing cell death thereby acting as anticancer drugs. The methods used include utilization of a template compound (ARN-21934), ADMET, and molecular docking. 117 compounds were found to have structural similarity to ARN-21934 using 0.90 Tanimoto threshold. Only compounds with a molecular weight of 350 g/mol or less and a LogP of less than or equal to 3 were considered. In addition, patented compounds were removed. Sixteen out of the eighteen compounds were found to have no ADMET or Lipinski violations. Molecular docking results of the filtered compounds showed that one compound (18) had higher binding affinity for topoisomerase IIα than ARN-21934. The binding affinity of 18 is ？10.3 kcal/mol compared to ？9.5 kcal/mol observed for ARN-21934. Overall, the results of this study suggest that compound 18 could selectively inhibit topo IIα as effectively as ARN-21934. With no Lipinski violations and pharmacokinetic issues, 18 can be optimized as a viable lead compound for anticancer drug discovery research.
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