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Exploring QSAR on 4-Cyclohexylmethoxypyrimidines as Antitumor Agents for Their Inhibitory Activity of CDK2

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Cyclin-dependent kinases have essential role in the regulation of the cell division cycle. The structure-activity relationship of 4-cyclohexylmethoxypyrimidines, inhibitors of CDK2 as antitumor agents was explored. Since some of the studied 4-cyclohexylmethoxypyrimidines were reported to be among the most potent and selective CDK2 inhibitors reported to date, it was of interest to study QSAR. Useful QSAR equations were generated using dielectric energy (DE), N_Count, indicator parameter, Shadow_XYfrac and Jurs_RASA to consider quantitatively the effect of the structural variation of 4-cyclohexylmethoxypyrimidines on the inhibition of CDK2. The statistical measures such as r, r2, q2, and F values obtained for the training set were in acceptable range and hence this relationship was used and the equations were validated using a test set. The models obtained showed not only statistical significance but also predictive ability and highlights the active compounds' spatial pose in the CDK2 inhibition and that minor values for DE combined with an NO substituent lead to an increasing of CDK2 inhibitory activity. The models obtained might be able to be used predictively to guide design of additional potential CDK2 inhibitors.

Keywords: (CDKS); Antitumor agent; Antitumor agents; Backward elimination methods; Biheterocycles-purine; CDK2 inhibitor; Cancer; DE; Drug's biological activity; Forward-selection; Inhibitory activity; Jurs-RASA; Jurs_RASA; Kinase inhibitors (CKIs); Leave-One Out (LOO-); Metabolic susceptibility; Monoheterocycles pyrimidine; Pyrazole; Pyridine; QSAR; Shadow; Shadow_XYfrac; The dielectric energy (DE); Triazole; Xyfrace

Document Type: Research Article

Publication date: November 1, 2010

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  • Letters in Drug Design & Discovery publishes original letters on all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of Internet technology for both the submission and review of manuscripts. The journal is essential reading to all pharmaceutical scientists involved in research in drug design and discovery.
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