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International Journal of Medicinal Mushrooms
IF: 1.423 5-Year IF: 1.525 SJR: 0.431 SNIP: 0.661 CiteScore™: 1.38

ISSN Print: 1521-9437
ISSN Online: 1940-4344

International Journal of Medicinal Mushrooms

DOI: 10.1615/IntJMedMushrooms.2017021162
pages 595-605

Molecular Dynamics and Virtual Screening Analysis of Lanosterol Derivatives from Ganoderma Medicinal Mushrooms (Agaricomycetes) as Selective Ligands of Human Androgen Receptor

Abraham M. Vidal-Limon
Departamento de Nanoestructuras, Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Baja California, México
Oscar Daniel Luna-Martinez
Departamento de Medicina Molecular y Bioprocesos, Instituto de Biotecnologia, UNAM, Cuernavaca, México
Fausto Rojas-Durán
Centro de Investigaciones Cerebrales, Universidad Veracruzana, Xalapa, México
Thuluz Meza-Menchaca
Laboratorio de Genómica Humana, Facultad de Medicina, Universidad Veracruzana, Xalapa, México
Maria Elena Hernández-Aguilar
Centro de Investigaciones Cerebrales, Universidad Veracruzana, Xalapa, México
Ángel Trigos
Centro de Investigaciones Biomédicas, Universidad Veracruzana, Luis Castelazo, Animas, Xalapa, Veracruz, México; Laboratorio de Alta Tecnologia de Xalapa, Universidad Veracruzana, Xalapa, Veracruz, México
Jorge Suárez-Medellín
Centro de Investigaciones Cerebrales, Universidad Veracruzana, Xalapa, México

ABSTRACT

Male sex hormones such as testosterone and dihydrotestosterone play important roles in several physiological and pathological processes. The biological activities of the aforementioned metabolites are mediated by the multidomain androgen receptor (AR), which is therefore a well-studied drug target. Ganoderma mushroom lanostanoid extracts have previously been shown to exert antiandrogenic activity; therefore, this work aims to identify which lanostane derivatives might act as selective ligands for AR. Because protein flexibility is of paramount importance for ligand binding, different conformations of AR were sampled to account for binding modes within a ligand binding site, then subjected to virtual screening against a metabolite library. Fifteen Ganoderma lanostanoids were selected as AR ligands, according to their calculated binding affinity to this nuclear receptor. The results show the relevance of certain structural and chemical aspects of our ligands, such as the presence of a ketonic group on C-3, which influences the process through which they bind to AR.


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