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Journal of Biological Sciences

Year: 2020 | Volume: 20 | Issue: 1 | Page No.: 22-31
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Authors

Mohsen Ranjbar

Mohsen Ranjbar

Hamidreza Ghafouri

Farnaz Salehi

Leila Emami

Neda Khonya

Zahra Rezaei

Amirhossein Sakhteman

Amirhossein Sakhteman

Keywords

Background and Objective: Human histamine-2 (H2) receptor is a G-protein coupled type receptor which is one of the main targets of several therapeutics used in acid peptic disorders of the gastrointestinal tract. To perform more computational drug design studies on this receptor, it is incumbent to obtain more structural information about this protein. A model obtained based on the computational studies would provide a valuable tool for further structure-based drug design projects on H2 receptor which are inexpensive but profitable works. Materials and Methods: In this study, homology modeling studies and molecular dynamics simulation were done for the H2 receptor by using a DPPC lipid bilayer for 50 ns. Several frames of the simulated receptor were elicited based on simulation orientations exhibiting the receptor at different states. Cross-docking simulations of some inhibitors with known experimental values (Ki) have done to find an acceptable model of the protein at the antagonist state. Results: Frame 126 revealed a rational correlation between docking gained energy scores and experimental activity values (R = 0.9). It was the most reliable gained model of the protein. Conclusion: The obtained template of H2 receptor is practical enough to be entered into further computational studies. Reliability of the model has been approved through our docking studies and molecular dynamics simulation.
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How to cite this article

Mohsen Ranjbar, Hamidreza Ghafouri, Farnaz Salehi, Leila Emami, Neda Khonya, Zahra Rezaei and Amirhossein Sakhteman, 2020. Homology Modeling, Molecular Dynamics Simulation and Cross-Docking Studies of Human Histamine-2 (H2) Receptor to Obtain a 3D Structure for Further SBDD Studies. Journal of Biological Sciences, 20: 22-31.

DOI: 10.3923/jbs.2020.22.31

URL: https://scialert.net/abstract/?doi=jbs.2020.22.31

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