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

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 pharmacodynamic 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.