G.M. NIȚULESCU, O.T. OLARU#, GEORGIANA NEDELCU
Faculty of Pharmacy, „Carol Davila” University of Medicine and Pharmacy, 6, Traian Vuia st, Bucharest 020956, Romania
The use of cheminformatics in the process of choosing the appropriate leads is becoming essential in the academic environment. The role of Aurora-A kinase as a major regulator of the cellular processes and the potential of its inhibitors in the treatment of cancer renders their research a top priority in the oncology studies. In this paper, we performed a structural profiling of the Aurora-A inhibitors in the search for new leading structures in the development of future Aurora-A kinase inhibitors. Based on the statistical analyses performed, the important descriptors for the Aurora-A affinity were identified and a set of rules of thumbs were elaborated in order to screen structural databases for new Aurora-A inhibitors. Thus, the hydrogen bonding capacity and the presence of nitrogen atoms in pyrazole, pyrimidine, piperazine or piperidine scaffold are prerequisite keys in order to increase the target affinity of Aurora-A inhibitors.
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