25 / 30
Page 97
conferenceseries
.com
Volume 7
Pharmaceutical Regulatory Affairs: Open Access
ISSN: 2167-7689
Pharma Europe 2018
May 07-09, 2018
May 07-09, 2018 | Frankfurt, Germany
15
th
Annual European Pharma Congress
Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology
modeling, molecular dynamic simulation, and cross-docking studies
Arash Mehdizadeh, Amirhossein Sakhteman, Minasadat Khoddami, Manica Negahdaripour, Mohsen Tatar
and
Younes Ghasemi
Shiraz University of Medical Sciences, Iran
H
uman gonadotropin hormone receptor, a G-protein coupled receptor, is the target of many medications used in fertility
disorders. Obtaining more structural information about the receptor could be useful in many studies related to drug
design. In this study, the structure of human gonadotropin receptor was subjected to homology modeling studies and
molecular dynamic simulation within a DPPC lipid bilayer for 100 ns. Several frames were thereafter extracted from simulation
trajectories representing the receptor at different states. In order to find a proper model of the receptor at the antagonist state,
all frames were subjected to cross-docking studies of some antagonists with known experimental values (Ki). Frame 194
revealed a reasonable correlation between docking calculated energy scores and experimental activity values (|r|=0.91). The
obtained correlation was validated by means of stratum-specific likelihood ratios (SSLR) and showed the presence of no chance
correlation for the obtained model. Different structural features reported for the receptor, such as two disulfide bridges and
ionic lock between GLU90 and LYS 121 were also investigated in the final model.
Mehdizade_arash@yahoo.comPharmaceut Reg Affairs 2018, Volume 7
DOI: 10.4172/2167-7689-C1-031