Abstract：
:Coumarins and meroterpene from the fruits of Cullen corylifolium were evaluated for their ability to bind and activate human estrogen receptor α (hERα) by a combination of in vitro studies and molecular dynamics simulations. The recombinant hERα ligand binding domain (hERα-LBD) was produced in BL21 (DE3)pLysS and the fluorescence polarization (FP) assay was performed to determine the binding affinities of coumarins and meroterpene with receptor protein. These compounds displayed distinct binding potency toward hERα-LBD, generally increased with their increasing molecular length and Connolly solvent-excluded volume (CSEV). In an estrogen response element-luciferase (ERE-Luc) reporter gene assay, coumarins and meroterpene acted as agonists of human estrogen receptor α. Subsequently, molecular docking was conducted to elucidate the molecular mechanism behind their agonistic activities. Coumarins and meroterpene adopted an agonist conformation within the cavity of hERα-LBD. The hydrophobic and hydrogen-bonding interactions were dominant forces to stabilize their binding. The structure-activity relationship analysis suggested that the presence of hydroxyl groups and prenyl group were crucial for possessing estrogenic activities. Comparison of the calculated binding energies with the determined binding affinities yielded a good correlation (R2 = 0.9727). In conclusion, molecular modeling techniques can potentially be applied for in silico screening of selective estrogen receptor modulators (SERMs) from undescribed compounds.
journal_name
Phytochemistryjournal_title
Phytochemistryauthors
Zhang T,Zhong S,Hou L,Li T,Xing X,Guan T,Zhang J,Wang Ydoi
10.1016/j.phytochem.2018.05.010subject
Has Abstractpub_date
2018-08-01 00:00:00pages
148-153eissn
0031-9422issn
1873-3700pii
S0031-9422(18)30142-0journal_volume
152pub_type
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