Molecular Docking Simulation Studies of Curcumin and Its Derivatives as Cyclin-Dependent Kinase 2 Inhibitors.

ABSTRACT:

Objectives

Cyclin-dependent kinase 2 (CDK2) is a protein that plays a role in regulating the cell cycle and its overexpression contributes to uncontrolled cell proliferation. Inhibition of CDK2 is known to be a mechanism of action of various anti-cancer drugs. Curcumin is an active compound of Curcuma longa and it has been reported to inhibit the activity of cyclin D, cyclin E, CDK2, CDK4, and CDK6. This study aimed to design more active curcumin derivatives as anticancer drugs by targeting CDK2 through a molecular modeling approach.

Materials and methods

The molecular modeling approach consists of receptor and ligand preparation, method validation, pharmacophore modeling, and docking simulation.

Results

The results of the molecular docking simulation show that

SUBMITTER: Sumirtanurdin R 

PROVIDER: S-EPMC7489351 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature