Molecular Dynamics, Density Functional Theory, Pharmacophore Modeling, Molecular Interaction Fields and ADME/Tox Investigation of Novel Bioactive Compounds Interacting with CDK2 Surfaces

摘要

We have used docking, virtual screening, pharmacophore modeling, molecular interaction fields, molecular dynamics and pharmacokinetic-toxicity analyses in order to propose novel potential CDK2 inhibitors for cancer treatment. We also have proposed molecular modifications of known inhibitors and evaluated them with respect to pharma- codynamic and pharmacokinetic-toxicity properties. Four proposals have been selected and they indicate new and improved polar and hydrophobic interactions with the enzyme, as well as good pharmacotherapeutic profiles.