Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors
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In the present study, five important binary fingerprinting techniques were used to model novel flavones for the selective inhibition of Tankyrase I. From the fingerprints used: the fingerprint atom pairs resulted in a statistically significant 2D QSAR model using a kernel-based partial least square regression method. This model indicates that the presence of electron-donating groups positively contributes to activity, whereas the presence of electron withdrawing groups negatively contributes to activity. This model could be used to develop more potent as well as selective analogues for the inhibition of Tankyrase I.
KeywordsTankyrase Binary fingerprints Descriptors 2D QSAR
We sincerely acknowledge the support of Mr. Mikal Rekdal, Department of Chemical Engineering, Norwegian University of Science and technology, Norway. Authors acknowledge Manipal University for providing necessary facilities. Authors acknowledge Schrödinger Inc. USA for the software and technical support.
- 4.Ikeda S, Kishida M, Matsuura Y, Usui H, Kikuchi A (2000) GSK-3 [beta]-dependent phosphorylation of adenomatous polyposis coli gene product can be modulated by [beta]-catenin and protein phosphatase 2A complexed with Axin. Oncogene 19:537. https://doi.org/10.1038/sj.onc.1203359 CrossRefPubMedGoogle Scholar
- 8.Schrödinger Release 2017-2: Maestro, Schrödinger, LLC, New York, NY (2017)Google Scholar
- 10.Dancoff SM, Quastler H (1953) The information content and error rate of living things. In: Essays on the use of information theory in biology. University of Illinois Press, Urbana, p 263Google Scholar
- 20.Hammette LP (1970) Physical organic chemistry: reaction rates, equilibria and mechanism. Mc Graw Hill, New YorkGoogle Scholar
- 24.Dash SC, Behera GB (1980) A new steric parameter to explain ortho-substituent effect. Indian J Chem Sect A 19:541–543Google Scholar
- 31.Schrödinger Release 2016-3: Canvas, Schrödinger, LLC, New York, NY (2016)Google Scholar