Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands.
CC Chemokine receptor 5 (CCR5), a member of the Superfamily of G Protein-Coupled Receptors (GPCRs), is an important effector in multiple physiopathological processes such as inflammatory and infectious entities, including central nervous system neuroinflammatory diseases such as Alzheimer's dis...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2022-01-01
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| Series: | PLoS ONE |
| Online Access: | https://doi.org/10.1371/journal.pone.0275269 |
| _version_ | 1811250804329283584 |
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| author | Guillermo Goode-Romero Laura Dominguez |
| author_facet | Guillermo Goode-Romero Laura Dominguez |
| author_sort | Guillermo Goode-Romero |
| collection | DOAJ |
| description | CC Chemokine receptor 5 (CCR5), a member of the Superfamily of G Protein-Coupled Receptors (GPCRs), is an important effector in multiple physiopathological processes such as inflammatory and infectious entities, including central nervous system neuroinflammatory diseases such as Alzheimer's disease, recovery from nervous injuries, and in the HIV-AIDS infective processes. Thus, CCR5 is an attractive target for pharmacological modulation. Since maraviroc was described as a CCR5 ligand that modifies the HIV-AIDS progression, multiple efforts have been developed to describe the functionality of the receptor. In this work, we characterized key structural features of the CCR5 receptor employing extensive atomistic molecular dynamics (MD) in its apo form and in complex with an endogenous agonist, the chemokine CCL5/RANTES, an HIV entry inhibitor, the partial inverse agonist maraviroc, and the experimental antagonists Compound 21 and 34, aiming to elucidate the structural features and mechanistic processes that constitute its functional states, contributing with structural details and a general understanding of this relevant system. |
| first_indexed | 2024-04-12T16:10:12Z |
| format | Article |
| id | doaj.art-b894d6697eda44c7a67ee4f1fc2d5ea1 |
| institution | Directory Open Access Journal |
| issn | 1932-6203 |
| language | English |
| last_indexed | 2024-04-12T16:10:12Z |
| publishDate | 2022-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj.art-b894d6697eda44c7a67ee4f1fc2d5ea12022-12-22T03:25:55ZengPublic Library of Science (PLoS)PLoS ONE1932-62032022-01-011710e027526910.1371/journal.pone.0275269Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands.Guillermo Goode-RomeroLaura DominguezCC Chemokine receptor 5 (CCR5), a member of the Superfamily of G Protein-Coupled Receptors (GPCRs), is an important effector in multiple physiopathological processes such as inflammatory and infectious entities, including central nervous system neuroinflammatory diseases such as Alzheimer's disease, recovery from nervous injuries, and in the HIV-AIDS infective processes. Thus, CCR5 is an attractive target for pharmacological modulation. Since maraviroc was described as a CCR5 ligand that modifies the HIV-AIDS progression, multiple efforts have been developed to describe the functionality of the receptor. In this work, we characterized key structural features of the CCR5 receptor employing extensive atomistic molecular dynamics (MD) in its apo form and in complex with an endogenous agonist, the chemokine CCL5/RANTES, an HIV entry inhibitor, the partial inverse agonist maraviroc, and the experimental antagonists Compound 21 and 34, aiming to elucidate the structural features and mechanistic processes that constitute its functional states, contributing with structural details and a general understanding of this relevant system.https://doi.org/10.1371/journal.pone.0275269 |
| spellingShingle | Guillermo Goode-Romero Laura Dominguez Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands. PLoS ONE |
| title | Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands. |
| title_full | Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands. |
| title_fullStr | Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands. |
| title_full_unstemmed | Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands. |
| title_short | Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands. |
| title_sort | computational study of the structural ensemble of cc chemokine receptor type 5 ccr5 and its interactions with different ligands |
| url | https://doi.org/10.1371/journal.pone.0275269 |
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