ArticleLife (Basel, Switzerland)2023
Virtual Insights into Natural Compounds as Potential 5α-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study.
Article in Life (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed, 6 citations in OpenAlex.
- Pungenin Promotes Hair Growth in Mouse Models of Androgenic Alopecia Through Transcriptional Regulation of the PI3K/AKT/mTOR Axis.Molecules (Basel, Switzerland) · 2026Article
- Ensemble Machine Learning- and Deep Learning-Driven Identification and Validation of Sennidin B as a Novel Dipeptidyl Peptidase-4 Inhibitor.International journal of molecular sciences · 2026Article
- Skin bacteriota ameliorates androgenetic alopecia via harmonizing skin immuno inflammatory balance.Brazilian journal of microbiology : [publication of the Brazilian Society for Microbiology] · 2026Article
- Explainable Artificial Intelligence: A Perspective on Drug Discovery.Pharmaceutics · 2025Review
- Xiaozhi Yufa decoction ameliorates androgenetic alopecia through inhibition of MAPK signaling and regulation of lipid metabolism.Frontiers in pharmacology · 2025Article
- Exploring the Inhibitory Potential of Phytosterols β-Sitosterol, Stigmasterol, and Campesterol on 5-Alpha Reductase Activity in the Human Prostate: An In Vitro and In Silico Approach.Plants (Basel, Switzerland) · 2024Article
- Therapeutic Effects of Natural Products on Human Diseases.Life (Basel, Switzerland) · 2024Article
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
Abstract
Androgenic alopecia (AGA) is a dermatological disease with psychosocial consequences for those who experience hair loss. AGA is linked to an increase in androgen levels caused by an excess of dihydrotestosterone in blood capillaries produced from testosterone by 5α-reductase type II (5αR2), which is expressed in scalp hair follicles; 5αR2 activity and dihydrotestosterone levels are elevated in balding scalps. The diverse health benefits of flavonoids have been widely reported in epidemiological studies, and research interest continues to increase. In this study, a virtual screening approach was used to identify compounds that interact with active site residues of 5αR2 by screening a library containing 241 flavonoid compounds. Here, we report two potent flavonoid compounds, eriocitrin and silymarin, that interacted strongly with 5αR2, with binding energies of -12.1 and -11.7 kcal/mol, respectively, which were more significant than those of the control, finasteride (-11.2 kcal/mol). Molecular dynamic simulations (200 ns) were used to optimize the interactions between compounds and 5αR2 and revealed that the interaction of eriocitrin and silymarin with 5αR2 was stable. The study shows that eriocitrin and silymarin provide developmental bases for novel 5αR2 inhibitors for the management of AGA.
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