{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T06:58:43Z","timestamp":1768805923084,"version":"3.49.0"},"reference-count":95,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2020,9,25]],"date-time":"2020-09-25T00:00:00Z","timestamp":1600992000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"FOFI-UAQ","award":["FCQ201825"],"award-info":[{"award-number":["FCQ201825"]}]},{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","award":["335496"],"award-info":[{"award-number":["335496"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Vitiligo is a hypopigmentary skin pathology resulting from the death of melanocytes due to the activity of CD8+ cytotoxic lymphocytes and overexpression of chemokines. These include CXCL9, CXCL10, and CXCL11 and its receptor CXCR3, both in peripheral cells of the immune system and in the skin of patients diagnosed with vitiligo. The three-dimensional structure of CXCR3 and CXCL9 has not been reported experimentally; thus, homology modeling and molecular dynamics could be useful for the study of this chemotaxis-promoter axis. In this work, a homology model of CXCR3 and CXCL9 and the structure of the CXCR3\/G\u03b1i\/0\u03b2\u03b3 complex with post-translational modifications of CXCR3 are reported for the study of the interaction of chemokines with CXCR3 through all-atom (AA-MD) and coarse-grained molecular dynamics (CG-MD) simulations. AA-MD and CG-MD simulations showed the first activation step of the CXCR3 receptor with all chemokines and the second activation step in the CXCR3-CXCL10 complex through a decrease in the distance between the chemokine and the transmembrane region of CXCR3 and the separation of the \u03b2\u03b3 complex from the \u03b1 subunit in the G-protein. Additionally, a general protein\u2013ligand interaction model was calculated, based on known antagonists binding to CXCR3. These results contribute to understanding the activation mechanism of CXCR3 and the design of new molecules that inhibit chemokine binding or antagonize the receptor, provoking a decrease of chemotaxis caused by the CXCR3\/chemokines axis.<\/jats:p>","DOI":"10.3390\/molecules25194413","type":"journal-article","created":{"date-parts":[[2020,9,28]],"date-time":"2020-09-28T10:39:58Z","timestamp":1601289598000},"page":"4413","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Computational Study of C-X-C Chemokine Receptor (CXCR)3 Binding with Its Natural Agonists Chemokine (C-X-C Motif) Ligand (CXCL)9, 10 and 11 and with Synthetic Antagonists: Insights of Receptor Activation towards Drug Design for Vitiligo"],"prefix":"10.3390","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3376-2477","authenticated-orcid":false,"given":"Giovanny","family":"Aguilera-Dur\u00e1n","sequence":"first","affiliation":[{"name":"Posgrado en Ciencias Qu\u00edmico Biol\u00f3gicas, Facultad de Qu\u00edmica, Universidad Aut\u00f3noma de Quer\u00e9taro, Cerro de las Campanas S\/N, Quer\u00e9taro 76010, Mexico"},{"name":"Laboratorio de Dise\u00f1o Asistido por Computadora y S\u00edntesis de F\u00e1rmacos, Facultad de Qu\u00edmica, Universidad Aut\u00f3noma de Quer\u00e9taro, Centro Universitario, Quer\u00e9taro 76010, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2869-588X","authenticated-orcid":false,"given":"Antonio","family":"Romo-Mancillas","sequence":"additional","affiliation":[{"name":"Laboratorio de Dise\u00f1o Asistido por Computadora y S\u00edntesis de F\u00e1rmacos, Facultad de Qu\u00edmica, Universidad Aut\u00f3noma de Quer\u00e9taro, Centro Universitario, Quer\u00e9taro 76010, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2020,9,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"E1","DOI":"10.1111\/j.1755-148X.2012.00997.x","article-title":"Revised classification\/nomenclature of vitiligo and related issues: The Vitiligo Global Issues Consensus Conference","volume":"25","author":"Ezzedine","year":"2012","journal-title":"Pigment. 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