title: A possible solution for hair loss by inhibiting corticotropin-releasing factor (CRF) receptor from traditional Chinese medicine.
abstract: Corticotropin-releasing factor (CRF) and corticotropin-releasing factor receptor (CRFR) play important roles in stress response, including anxiety and depression syndrome. The CRF expression also relates to chronic stress-related hair loss. This study utilizes the world's largest traditional Chinese medicine (TCM) database and molecular dynamics (MD) simulations to investigate novel CRFR inhibitors for treatment of alopecia. The docking and screening from TCM database results indicate the vitamin B2, 3 beta-isodihydrocadambine, and caribine display higher binding affinity than maltose in maltose binding protein (MBP). However, the results of MD simulation shows the caribine-facilitated CRFR approach closer to MBP, the 3D structure conformation of MBP and CRFR complex forms compact structure. Interestingly, the distance between the two proteins is reducing significantly after caribine dock into MBP binding site. Beside, from Ligand channel analysis, the paths of caribine demonstrate that residence time is increased in binding pocket. Hence, our finding suggests that caribine might be a potential lead compound to stimulate MBP and CRFR interaction, and help for baldless therapy in further study.
authors.affiliation: a Department of Chinese Pharmaceutical Sciences and Chinese Medicine Resources , College of Pharmacy, China Medical University , Taichung , 40402 , Taiwan .
authors.forename: Hung-Jin
authors.initials: HJ
authors.lastname: Huang
authors.forename: Calvin Yu-Chian
authors.initials: CY
authors.lastname: Chen
mesh_terms: D016000:Cluster Analysis; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000494:pharmacology* / Q000627:therapeutic use*; D006201:Hair Diseases / Q000188:drug therapy*; D006801:Humans; D008024:Ligands; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D025341:Principal Component Analysis; D018019:Receptors, Corticotropin-Releasing Hormone / Q000037:antagonists & inhibitors* / Q000378:metabolism; D011993:Recombinant Fusion Proteins / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D004365:Drugs, Chinese Herbal; D008024:Ligands; D018019:Receptors, Corticotropin-Releasing Hormone; D011993:Recombinant Fusion Proteins
keywords: alopecia; corticotropin-releasing factor; docking; molecular dynamics; traditional Chinese medicine