Suggestions derived from a previous ligand-based ligand design approach and docking calcns. aimed at finding compd. with affinity toward Abl and mol. scaffolds previously untested as Abl inhibitors, led to the identification of com. available N-(thiazol-2-yl)-2-thiophene carboxamide derivs. with affinity in a cell-free assay up to low nanomolar...
-
2008 (v1)PublicationUploaded on: March 25, 2023
-
2009 (v1)Publication
A library of 23 pyrazolo-pyrimidine compds. Src tyrosine kinase (TK) inhibitors, that reduced proliferation of a human osteogenic sarcoma cell line, was taken to investigate lack of correlation between inhibition of cellular viability (CV%) and enzymic inhibition consts. (K i Src). With the aim of understanding this behavior, we focused on...
Uploaded on: May 11, 2023 -
2008 (v1)Publication
A series of substituted benzoylamino-2-[(4-benzyl)thio]-1,3,4-thiadiazoles has been discovered as potent Abl tyrosine kinase inhibitors. Mol. docking simulations on the Abl tyrosine kinase were conducted to rationalize the SAR of the synthesized inhibitors. The most active compd. identified from the enzymic screening (6a) showed interesting...
Uploaded on: April 14, 2023 -
2009 (v1)Publication
Pim1 belongs to a family of serine/threonine kinases, which is involved in the control of cell growth, differentiation, and apoptosis. Pim1 plays a pivotal role in cytokine signaling and is implicated in the development of a large number of tumors, representing a very attractive target for anticancer therapy. In this work, we applied a virtual...
Uploaded on: April 14, 2023 -
2006 (v1)Publication
Abstract A computational protocol was applied to identify molecular scaffolds untested toward the c-Src tyrosine kinase. A combination of docking and dynamics calculations allowed us to build three-dimensional models of the complexes between Src and several of its known inhibitors. Interactions most contributing to activity of the inhibitors,...
Uploaded on: March 25, 2023