Abstract

BALLON PAUCARA, Wendy Guadalupe  and  GRADOS TORREZ, Ricardo Enrique. Molecular docking: practical criteria forselection of biologically active ligands and identification of new therapeutic targets. Rev.Cs.Farm. y Bioq [online]. 2019, vol.7, n.2, pp.55-72. ISSN 2310-0265.

Abstract Molecular docking is a bioinformatic method that allows predicting and calculating computationally the most favorable position of interaction between a ligand and a target (usually a protein) from its three-dimensional representations. This bioinformatics tool does not have a rule that suits all cases and most of the programs used for this purpose have different methodologies to deal with each particular case. In addition, each protein target is structurally different and the ability to replicate the experimental and physiological results depends largely on the system used and the user's criteria. Thus, this article will provide guidelines and detail several practical aspects such as the protonation state of atoms, the identification of important water molecules in the active site, the differentiation between active molecules and decoys as a control mechanism, the determination of free energy binding (∆G) and analysis of flexibility and molecular dynamics; aspects that should be taken into account before starting a molecular docking study for a virtual ligand screening and identification of therapeutic targets.

Keywords : Molecular Docking; Virtual Ligand Screening; Protein Target.

        · abstract in Spanish     · text in Spanish     · Spanish ( pdf )