# Discovery of Sphingosine-1-Phosphate Receptor Modulators as Potential CHI3L1 Inhibitors by Ligand-Based Virtual Screening and Molecular Dynamics Simulations

## TL;DR

This study identifies potential inhibitors for CHI3L1, a protein linked to multiple sclerosis, using virtual screening and simulations.

## Contribution

The novel contribution is the identification of sphingosine-1-phosphate receptor modulators as possible CHI3L1 inhibitors through computational methods.

## Key findings

- FDA-approved drugs were screened as potential CHI3L1 inhibitors using virtual screening.
- Sphingosine-1-phosphate receptor modulators like fingolimod show promise as CHI3L1 inhibitors.
- This approach could lead to repurposing drugs for multiple sclerosis and inflammatory diseases.

## Abstract

Multiple sclerosis is characterized by central nervous
system inflammation,
demyelination, and neuronal degeneration. Current diagnostic and prognostic
methods lack precision, necessitating biomarkers for personalized
treatment strategies. Chitinase 3-like 1 (CHI3L1) has emerged as a
potential prognostic marker, with elevated levels correlating with
disease severity and relapse risk. Despite its therapeutic potential,
few CHI3L1 inhibitors have been identified. Using ligand-based virtual
screening and molecular dynamics simulations, Food and Drug Administration-approved
drugs have been screened as CHI3L1 inhibitors with the final goals
of being repurposed in MS and other inflammatory diseases, offering
promising therapeutic approaches. This investigation suggests that
sphingosine-1-phosphate receptor modulators such as fingolimod could
be potential inhibitors for CHI3L1.