2026/01/01 by Mingyan Wang, Chunyang Zhou, Yuehua Zhou · 1 voice
Agricultural and Biological Sciences · Biochemistry, Genetics and Molecular Biology · Medicine · #Ginseng Biological Effects and Applications #Ocular Surface and Contact Lens #Phytochemistry and biological activity of medicinal plants
paper · pdf · doi:10.1515/chem-2025-0243
openalex publication_date 2026/01/01 · openalex created_date 2026/04/27 · openalex updated_date 2026/06/11
Abstract Dry eye disease (DED) following corneal refractive surgery is a prevalent complication, yet effective pharmaceutical interventions remain limited. Quguang Jueming Granules (QJG), a clinically validated herbal formula, has demonstrated efficacy in improving postoperative outcomes, but its pharmacodynamic material basis remains undefined. This study employs an integrated in silico workflow combining network topology, transcriptomic validation, and high-throughput molecular docking to screen for bioactive ligands from QJG. By intersecting the predicted chemical space of QJG with the transcriptomic signature of a human dry eye model (GSE244787), 30 core druggable targets were identified. Functional enrichment analysis indicated that these targets modulate “wound healing” and “PI3K-Akt signaling”. Notably, transcriptional perturbation profiling highlighted the Androgen Receptor (AR) and c-KIT as the top-ranked targets within the disease network. Molecular docking simulations revealed that Aloe-emodin exhibits a high binding affinity to AR (−8.7 kcal/mol), while Quercetin shows a strong interaction with c-KIT (−10.1 kcal/mol). Furthermore, in silico ADME (Absorption, Distribution, Metabolism, and Excretion) profiling confirmed that these lead compounds possess favorable drug-likeness and high gastrointestinal absorption. These findings propose a potential “Dual-Target” molecular mechanism for QJG – hormonal regulation via AR and regenerative signaling via c-KIT – providing structural insights for the development of novel therapeutics for ocular surface repair.