Advancing Medicine Through Computational Strategies for CDK-Inhibitors

Overview

CDK4/6 inhibitors are used to treat hormone receptor–positive (HR+), HER2-negative breast cancer by blocking cell-cycle progression. Although several CDK4/6 inhibitors are approved, further optimization remains essential to improve binding and drug-like properties, and address drug resistance. Since docking scores identified palbociclib as the strongest-binding inhibitor among all oral CDK6 inhibitors, computational methods such as Gaussian09W and OpenEyeFILTER were used in this study to evaluate and design CDK6 inhibitors based on palbociclib. Three new candidates were designed by modifying the piperazine ring and evaluated using docking and ADMET analysis. Some candidates showed improved docking scores and additional binding interactions, while others exhibited reduced binding due to increased steric bulk. These results highlight the importance of balancing between improving binding affinity and maintaining favorable drug-like properties in computational drug design.

Competition history

• CSEF 2026 Biochemistry/ Molecular Biology (Junior Division) · Entry J-04-06

Related projects

Closest projects by meaning, across every fair and year in the corpus.

Browse more like this

• All Cellular and Molecular Biology projects
• CSEF Cellular and Molecular Biology projects
• Every CSEF 2026 project