Computational Design of PROTACs using Schrodinger Molecular Modeling Tools

Author : Sumati Gurram

Abstract :Breast cancer (BC) is one of the primary cancers that affects women. Taking actions to help prevent the relapse of breast cancer and drug resistance should be a priority. In the past, various therapies have been developed, including Aromatase inhibitors (AIs), Selective Estrogen Receptor Modulators (SERMs), and Selective Estrogen Receptor Degraders (SERDs), which have aided in reducing breast cancer. Building on these therapies, Proteolysis Targeting Chimeras (PROTACs) offer a promising technique that provides targeted protein degradation through the ubiquitin-proteasome system. This study examines the interactions of seven PROTAC-based ligands, built around palbociclib, an FDA-approved Cyclin-Dependent Kinase (CDK) 4/6 inhibitor. Here, using molecular docking via the Schrödinger Suite, each ligand was evaluated based on its docking score to understand the likelihood of degradation of CDK6. Among these, Ligand 1 showed the lowest docking score (-14.247), indicating the highest potential for CDK6 degradation

Keywords :PROTAC-Based Ligands Targeting CDK6 for Breast Cancer Therapy: A Molecular Docking Study

Conference Name :International Conference on Systems Biology and Biomedical Engineering (ICSBBE-25)

Conference Place New York, USA

Conference Date 18th Sep 2025