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Revista de Chimie (Rev. Chim.), Year 2016, Volume 67, Issue 1,



George Mihai Nitulescu, Stefan Gabriel Soriga, Laura Ileana Socea, Octavian Tudorel Olaru, Valentin Plesu

Structure-activity Relationships and Chemoinformatic Analysis of the Anticancer Profile of an Aminopyrazole Derivative

Abstract:

In the optimization process of a series of 5-aminopyrazoles candidates in the development of antineoplastic drugs, we used the NCI COMPARE algorithm to predict the mechanism of action of N-<5-(4-bromophenyl)-1H-pyrazol-3-yl>carbamothioyl>benzamide (PZ). Its anti-proliferative profile is corelated with standard antineoplastic drugs. The inhibition of protein kinases emerged as the most probable biological target, especially the glycogen synthase kinase-3 (GSK-3). Several pharmacophore elements and structural descriptors related to the anticancer profile were described. This work provides the framework for the development of new potent GSK-3 inhibitors.
Keywords:
COMPARE algorithm; NCI-60 anticancer screening; protein kinases inhibitors; thiourea

Issue: 2016, Volume 67, Issue 1
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