Predicting Protein-Drug Complex Structure for Crohn's Disease-Associated Targets

Peacock Scholarship

Public Deposited

Abstract

Crohn’s disease is a chronic inflammatory bowel condition that significantly impacts patients’ quality of life. Understanding its molecular mechanisms is crucial for developing effective treatments. Recent advancements in proteomics have identified key protein targets associated with Crohn’s disease, including MST1, HGFAC, STAT3, ITPKA, and CXCL5, which are implicated in inflammatory signaling and immune response. However, the lack of experimentally-solved 3D structures for these proteins poses challenges for drug discovery. Our study aims to address these challenges using computational methods to predict protein-drug complex structures. By utilizing AlphaFold for protein structure prediction and performing molecular docking with chosen candidates, we have identified several promising drug candidates with high binding affinities to the target proteins. Further structure refinement and molecular dynamics simulations confirmed the stability of the protein-drug complexes, demonstrating more insights into their molecular interactions. We hope that our findings will aid in the discovery of novel treatments for Crohn’s disease.

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