Multi-target evaluation of Korean herbal compounds against the SRD5A2 / AR / beta-catenin axis for androgenetic alopecia: Boltz-2 cofold, ChEMBL-anchored ranking, ADMET-AI 107-endpoint safety panel, and pilosebaceous single-cell atlas-constrained prioritization of Saponin Re, Emodin, and Biochanin A

This study evaluates Korean herbal compounds for their potential in treating androgenetic alopecia (AGA) by targeting the SRD5A2, AR, and beta-catenin pathways. Using a multi-layer in silico approach, the research identifies Saponin Re from Panax ginseng and Emodin from Polygonum multiflorum as top candidates based on mean affinity scores. However, both compounds present safety concerns, with Emodin showing significant skin reaction and AMES test flags, while Saponin Re's molecular weight and logP values are not ideal for topical application. Biochanin A emerges as the safest candidate with a balanced profile. The study emphasizes that all findings are computational, with no experimental or clinical claims, and suggests further validation in dermal papilla cell cultures and scalp organoids.