AI-driven discovery and evaluation of cyclofuse for anti–hair-loss applications

Hair-loss disorders, including androgenetic alopecia (AGA), affect a large global population and continue to present challenges due to the limited efficacy and tolerability of existing treatments. Advances in artificial intelligence offer new opportunities for identifying novel bioactive compounds with improved performance profiles. Using an AI-driven molecular discovery platform (PetaPoly), we identified Cyclofuse, a novel small molecule, and evaluated its efficacy and safety for anti–hair-loss applications through in vitro testing and a human intervention study. In an AGA-like in vitro model using testosterone-treated human dermal papilla cells (KNU201), Cyclofuse significantly improved cell viability without evidence of cytotoxicity. Skin sensitization potential was assessed using CD54 and CD86 expression assays in accordance with OECD Test Guideline 442E, demonstrating a favorable safety profile. A 12-week, single-arm pre–post human study was conducted in 22 volunteers applying a 0.01% Cyclofuse topical spray twice daily. Improvements in hair density were observed as early as 4 weeks across participants with mild, moderate, and severe hair loss. Microscopic analysis showed a greater than 20% increase in hair density at a fixed scalp location after 8 weeks (p < 0.001). These results support Cyclofuse as a promising AI- discovered bioactive ingredient for anti–hair-loss applications and highlight the potential of AI-enabled discovery approaches in advancing next-generation cosmeceutical solutions.