PulseExploreJournal ClubDebatesTrendingResearchersJournals
Instagram
HomeExploreJournal ClubTrending
Synapse
⌘+K
Synapse
May 6, 20260 citationsOpen Access

In silico screening of Korean herbal compounds against the SRD5A2 / AR sebaceous-androgen axis for inflammatory acne: real Boltz-2 data identifies Baicalein as top topical-friendly candidate; Berberine carries a critical hERG safety flag

View Full Paper
CHCheongwoo Han

Key Points

  • This research aims to identify effective herbal compounds for managing inflammatory acne through the androgen axis.
  • Screened 14 Korean herbal phytochemicals using in silico assessments via Boltz-2 and ADMET-AI.
  • Focused on the SRD5A2 + AR sebaceous-androgen axis for efficacy.
  • Evaluated mean affinity and safety profiles of selected compounds.
  • Baicalein showed the highest affinity (0.744) and significant AR engagement (0.820).
  • Berberine flagged critically for hERG safety, limiting its topical use.
  • Identified wogonin with the best safety profile among the screened compounds.

Abstract

Inflammatory acne pathogenesis includes androgen-driven sebaceous activity (SRD5A1/2 + AR + SREBP1), ductal hyperkeratinization, Cutibacterium acnes colonization with virulence factor expression (RoxP, GehA, sortase), and inflammatory cascades. Korean traditional medicine documents anti-acne preparations centered on 황련 (Coptis chinensis; berberine, palmatine), 황금 (Scutellaria baicalensis; baicalein, baicalin, wogonin), 감초 (licochalcone A), 목단피 (paeonol), and others. We screen 14 Korean herbal phytochemicals against the human SRD5A2 + AR sebaceous-androgen axis using Boltz-2 cofold (cached MSAs) and ADMET-AI v2.0.1. SREBP1, C. acnes virulence proteins, and SRD5A1 are NOT screened (cached MSAs absent for all four) — a substantial limitation that narrows the present screen to the androgen axis only. Real Boltz-2 results identify Baicalein (황금) as top mean affinity (0.744) with AR engagement 0.820 (highest in panel) and topical-friendly properties; Berberine (황련) shows a critical hERG flag (0.977) disqualifying it from systemic topical formulation without dose limitation, despite reasonable acne-axis engagement. Wogonin (황금) has the cleanest ADMET safety profile (AMES 0.247) at moderate affinity. The Korean traditional formulary's combinatorial pattern of 황련 + 황금 + 감초 finds partial structural support but with the safety caveats above. All results are in silico; sebaceous cell + C. acnes assay validation remain the explicit next step. Keywords: acne, Cutibacterium acnes, SRD5A2, androgen receptor, Korean medicine, baicalein, hERG safety, in silico screening.

Ask AI
Helpful
Bookmark
Share
View Full Paper

Cite This Study

Cheongwoo Han (2026) studied this question.

synapsesocial.com/papers/69fa986a04f884e66b53225ehttps://doi.org/10.5281/zenodo.20018369
Ask AI
Helpful
Bookmark
Share
View Full Paper