Structural Stability and Charge Distribution on the Metal Complex [Cu(isaepy)H2O]+

P.D. PETERSEN; A.V. GIL REBAZA; H.M. PETRILLI; A.M. FERREIRA

Workshop; II Workshop on Biomolecular-Theory Experiment Interplay; 2015

The oxindolimine-copper(II) complex [Cu(isaepy)H20]+ has been proposed as a possible alternative metallodrug against antitumor cells, due to its pro-apoptoticactivity through preferential oxidative attack to DNA and mitochondria. In the present work, we study the structural stability and charge distribution of this complex isolates and embedded in water, using theoretical simulations based on the density functional theory, the affinity with the inhibitor cyclin-dependent kinase (CDK1) for the case of isaepy and corresponding metal complex [Cu(isaepy)]2+, for this purpose we have used Molecular Doking.