Molecular docking and pharmacophoric modelling of 1,5-disubstituted tetrazoles as inhibitors of two proteins present in cancer, the ABL and the mutated T315I kinase.

摘要: A docking study of a set several 1,5-disubstituted tetrazoles compounds has been performed to predict the poses some potential inhibitors Abelson tyrosine-protein kinase and mutated T315I. The was conducted through Lamarckian genetic algorithms in Autodock4 package. Bayesian calculations were performed; specificity sensitivity values as well positive predicted values, negative calculated using 99 known experimentally active ligands 385 decoys for from Directory Useful Decoys database. Root mean square deviation though X-ray crystallographic data bioactive pose imatinib reference, obtained with above methods. results show importance protein interactions halogens present these ligands, presence hydrophobic fragments, via pharmacophoric model, concluding that eight novels herein identified, could be effective kinase, calculations.