In Silico methods for the study of the interactions between drugs and their protein targets

Abstract

In silico methods are a set of theoretical computer tools that analyze and correlate a series of physical, chemical and mathematical parameters with the purpose of studying the behavior of drugs and their protein therapeutic targets. These studies relate experimental data and theoretical data of interactions. drug-protein based on molecular descriptors. Among these methods, the most relevant are molecular docking, which relates the molecular dynamics between drug-protein structures, and the structure-activity relationship or QSAR method, which correlates physicochemical, electronic, and steric parameters of drugs with their biological activity. The mathematical results obtained through these methods allow generating a series of predictions of theoretical-experimental relationship.

Keywords

• molecular docking
• drug
• protein
• in silico
• relationship