Molecular dynamics simulation files for: a molecular machine efficiently drives glycosaminoglycan assembly and secretion for osteoarthritis therapy

Osteoarthritis (OA), the most prevalent form of arthritis, affects 500 million people worldwide and is characterized by an irreversible loss of glycosaminoglycans (GAGs) at articular surfaces. Despite advances, preserving cartilage GAGs and controlling their turnover in living cells remain challenging. Based on the hypothesis that GAGs can interact with cationic molecules, we demonstrated a cost-effective strategy to increase human cartilage GAGs using a molecular machine hexadimethrine bromide (HDMBr). HDMBr promoted stem cell chondrogenesis by attracting pericellular GAGs and upregulating vesicle formation, leading to increased matrix secretion. Particularly, HDMBr promoted the assembly of chondroitin sulfate (CS) into highly concentrated condensates during intracellular trafficking, resulting in more efficient GAG secretion. HDMBr was then evaluated as a potential therapeutic in two animal models. In a rabbit model of large cartilage defects, HDMBr promoted the intrinsic regeneration..., , , # Molecular dynamics simulation files for: **A molecular machine efficiently drives glycosaminoglycan assembly and secretion for osteoarthritis therapy**

[https://doi.org/10.5061/dryad.zkh1893mr](https://doi.org/10.5061/dryad.zkh1893mr)

## Description of the data and file structure

This folder contains molecular dynamics simulation files for the article: **A molecular machine efficiently drives glycosaminoglycan assembly and secretion for osteoarthritis therapy**.

They were used for demonstrating the interactions between chondroitin sulfate (CS) and the cationic polymer hexadimethrine bromide (HDMBr).  Comments and requests could be addressed to: [[e-mail]](mailto:[e-mail]); [[e-mail]](mailto:[e-mail]). All material is free of use, but we would appreciate it if we could be told.

### Files and variables

#### File: MD\_files\_CS-HDMBR.zip

**Description:** 

**5-5.pdb, 5-10.pdb, and 10-5.pdb** contain the structures of CS-HDMBr compl...