Varga Daniela Maria and Crisan Luminita and Pacureanu Liliana: Preliminary investigation of common GSK3, PPARγ AND DPP IV chemical space.
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Abstract
Cross-target biochemical experiments demonstrated that some molecules display an ample spectrum of biological activities which are therapeutically effective. In this regard we investigated the chemical space of the following targets GSK3, DPP IV and PPAR gamma since the DPP IV inhibitors, and PPAR gamma agonists are used to treat diabetes miellitus of type 2. Nevertheless, GSK-3 inhibitors have shown therapeutic potential for insulin resistant type-2 diabetes, the drug market does not register yet an inhibitor of GSK-2 for therapeutical use. The ChEMBL homo sapiens assay data for GSK-3, DPP IV and PPAR gamma were assembled into are database including 7599 compounds. GSK-3 assay comprise 2497 compounds, from which 1889 are unique divided into 428 chemotypes. DPP IV register 3482 compounds and 3026 were unique sharing 510 chemotypes. PPAR gamma incldes 1620 agonists from which 1333 are unique partitioned into 264 chemotypes. The chemical space of GSK3, DPP IV and PPAR gamma share 12 chemotypes, GSK3 and DPP IV share 30 chemotypes, DPP IV and PPAR gamma share 13 chemotypes, whereas GSK3 and PPAR gamma share 17 chemotypes. The 12 chemotypes active on all three proteins were superposed to develop a common pharmacophore which will be further used to identify novel chemotyes with potential biological activity.
| Item Type: | Conference or Workshop Item |
|---|---|
| Journal or Publication Title: | Proceedings of the International Symposium on Analytical and Environmental Problems |
| Date: | 2016 |
| Volume: | 22 |
| ISBN: | 978-963-306-507-5 |
| Page Range: | pp. 312-315 |
| Event Title: | International Symposium on Analytical and Environmental Problems (22.) (2016) (Szeged) |
| Related URLs: | http://acta.bibl.u-szeged.hu/55893/ |
| Uncontrolled Keywords: | Kémia |
| Additional Information: | Bibliogr.: 315. p. ; összefoglalás angol nyelven |
| Date Deposited: | 2018. Dec. 12. 15:50 |
| Last Modified: | 2022. Aug. 08. 15:48 |
| URI: | http://acta.bibl.u-szeged.hu/id/eprint/56104 |
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