| Issue |
ITM Web Conf.
Volume 16, 2018
AMCSE 2017 - International Conference on Applied Mathematics, Computational Science and Systems Engineering
|
|
|---|---|---|
| Article Number | 02008 | |
| Number of page(s) | 5 | |
| Section | Computers | |
| DOI | https://doi.org/10.1051/itmconf/20181602008 | |
| Published online | 09 January 2018 | |
Computer modeling of Cannabinoid receptor type 1
1
South-West University “Neofit Rilski”, Bulgaria, 2700 Blagoevgrad
2
Institute of Molecular Biology, Bulgarian Academy of Sciences, Bulgaria, 1113 Sofia
3
Institute of Mathematics and Informatics, Bulgarian Academy of Sciences, Bulgaria, 1113 Sofia
* Corresponding author: sapundzhi@swu.bg
Cannabinoid receptors are important class of receptors as they are involved in various physiological processes such as appetite, pain-sensation, mood, and memory. It is important to design receptor-selective ligands in order to treat a particular disorder. The aim of the present study is to model the structure of cannabinoid receptor CB1 and to perform docking between obtained models and known ligands. Two models of CBR1 were prepared with two different methods (Modeller of Chimera and MOE). They were used for docking with GOLD 5.2. It was established a high correlation between inhibitory constant Ki of CB1 cannabinoid ligands and the ChemScore scoring function of GOLD, which concerns both models. This suggests that the models of the CB1 receptors obtained could be used for docking studies and in further investigation and design of new potential, selective and active cannabinoids with the desired effects.
© The Authors, published by EDP Sciences, 2018
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (http://creativecommons.org/licenses/by/4.0/).
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