In Silico Prediction of Prostaglandin D2 Synthase Inhibitors from Herbal Constituents for the Treatment of Hair Loss

The study from December 1, 2015, aimed to identify potential inhibitors of prostaglandin D2 synthase (PTGDS) from traditional Chinese medicines (TCMs) to treat androgenic alopecia (AGA). Using in silico docking methods, 389 constituents from 12 selected herbs were analyzed against 5 different PTGDS crystal structures. The study validated the docking methods and predicted essential drug properties for topical application, including skin permeability and adverse skin reactions. Ricinoleic acid, quercetin-3-O-rutinoside, and hinokiflavone emerged as promising candidates due to their strong binding affinity, good pharmacokinetic properties, and minimal adverse skin reactions, suggesting their potential as safe and effective treatments for hair loss. Despite the limitation of not including all possible constituents from the TCMs, the study concluded that these compounds warrant further in vitro and in vivo investigation for hair loss treatment.