Identification in silico of potentially inhibitive molecules of CDK5, protein related with the Alzheimer´s disease

Abstract

Introduction: The illness of Alzheimer exhibits a neurodegenerative and irreversible commitment. Today, numerous investigations promote the inhibition of some kinases to the treatment, of special mention the CDK5. Objective: Identification of new molecules witch are able to interact with the cicline dependent kinase protein 5, CDK5, inhibiting their function. Material and Methods: it was carried out a study in silico, for that 911 pubchem molecules were extracted, and by means of AutoDock Vina molecular joining were made with the protein CDK5 extracted from the Protein Data Bank and with a well-known inhibitor for the protein. It was also carried out an inverse joining for the identification of other possible molecular targets with the best selected ligands. Results: With the obtained results five molecules were identified with values of likeness among -11,6 until -17,7 Kcal/mol that joins in the active site of the protein, in the same form that makes it the well-known inhibitor of the CDK5, and interact with the residuals cysteine 83 and glutamine 81. Conclusions: The identified molecules can interact with the CDK5 at level of their active place, for what you/they could act as inhibitors of this quinasa. This opens a future therapeutic window in the treatment of the illness of Alzheimer.  

Keywords: Molecular joining, active site, Alzheimer, CDK5, in silico.