Computational prediction of chlorogenic acid binding to disease-linked proteins CHIT1 and CHI3L1

Chlorogenic acid is a common dietary plant compound with health benefits in diseases such as asthma and fibrosis. Interestingly, these same diseases are linked to high activity of the chitinase CHIT1 and the signaling protein CHI3L1, which binds to chitin but cannot digest it. We therefore hypothesized that chlorogenic acid binds strongly to CHIT1 and CHI3L1, which could lead to interference of their functions. To test this hypothesis, we used molecular docking, a computational method that predicts how molecules interact. Compared to known chitinase inhibitors and several other compounds, chlorogenic acid was predicted to bind strongly and specifically to both CHIT1 and CHI3L1. Importantly, the docking showed that chlorogenic acid binds to both CHIT1 and CHI3L1 at their functionally important regions similarly to the known inhibitors of these two proteins. These results suggest a novel molecular mechanism for chlorogenic acid, going beyond its known antioxidant effects. Our study provides a testable foundation for future experiments to validate these interactions and explore whether targeting these proteins could lead to new therapeutic strategies for a range of chronic diseases.