| Autor: |
Eduard A. Timofeev, Pavel D. Timkin, Alexander P. Chupalov, Evgeniy Borodin |
| Rok vydání: |
2020 |
| Předmět: |
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| Zdroj: |
Materials of the 14th International Scientific Conference "System Analysis in Medicine" (SAM 2020). |
| DOI: |
10.12737/conferencearticle_5fe01d9b233509.17835494 |
| Popis: |
In this work, using the in-silico experiment modeling method, the receptor and its ligands were docked in order to obtain the data necessary to study the possibility of using machine learning and hard intermolecular docking methods to predict potential ligands for various receptors. The protein TRPM8 was chosen, which is a member of the TRP superfamily of proteins and its classic agonist menthol as a ligand. It is known that menthol is able to bind to tyrosine 745 of the B chain. To carry out all the manipulations, we used the Autodock software and a special set of graphic tools designed to work with in silico models of chemicals. As a result of all the manipulations, the menthol conformations were obtained that can bind to the active center of the TRPM8 receptor. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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