{"id":8302,"date":"2025-05-05T10:55:26","date_gmt":"2025-05-05T08:55:26","guid":{"rendered":"https:\/\/www.iqac.csic.es\/desxifrant-les-formes-ocultes-dels-medicaments-a-traves-de-simulacions-moleculars\/"},"modified":"2026-06-16T10:47:28","modified_gmt":"2026-06-16T08:47:28","slug":"desxifrant-les-formes-ocultes-dels-medicaments-a-traves-de-simulacions-moleculars","status":"publish","type":"post","link":"https:\/\/www.iqac.csic.es\/ca\/desxifrant-les-formes-ocultes-dels-medicaments-a-traves-de-simulacions-moleculars\/","title":{"rendered":"Desxifrant les formes ocultes dels medicaments a trav\u00e9s de simulacions moleculars"},"content":{"rendered":"

 <\/p>\n

Els medicaments actuen en l’organisme en unir-se a dianes espec\u00edfiques per prevenir, alleujar o tractar malalties, modulant processos biol\u00f2gics concrets. No obstant aix\u00f2, no sempre s\u00f3n tan efica\u00e7os com es desitjaria, el que representa un desafiament continu per a la investigaci\u00f3. Un dels reptes actuals en aquest aspecte, \u00a0i no gaire estudiat fins la data, \u00e9s con\u00e8ixer les diferents formes que poden adoptar els f\u00e0rmacs quan s\u2019uneixen al seu objectiu en l\u2019organisme. Comprendre millor aquestes diferents formes pot ajudar a dissenyar medicaments m\u00e9s efectius i espec\u00edfics. Aix\u00f2 permetria, per exemple, reduir efectes secundaris adversos.<\/p>\n

En els \u00faltims anys, aquesta estrat\u00e8gia ha estat clau, per exemple, per guiar el desenvolupament de nous candidats a f\u00e0rmacs contra el c\u00e0ncer i antibi\u00f2tics. No obstant aix\u00f2, per aprofitar-ne tot el potencial, \u00e9s essencial comptar amb m\u00e8todes que permetin obtenir r\u00e0pidament l’heterogene\u00eftat de formes o conformacions, idealment sense la necessitat d’experiments, mesuraments i an\u00e0lisis extensius.<\/p>\n

Un estudi realitzat per l’investigador\u00a0Francesco Colizzi,<\/strong> de l’Institut de Qu\u00edmica Avan\u00e7ada de Catalunya (IQAC)<\/a>, del Consell Superior d’Investigacions Cient\u00edfiques (CSIC)<\/a>, desenvolupa un nou enfocament basat en recreacions virtuals, per rastrejar totes les possibles formes que poden adoptar els f\u00e0rmacs quan s’uneixen al receptor.<\/p>\n

L’estudi, publicat a\u00a0The Journal of Physical Chemistry Letters<\/em><\/a>, aporta nous coneixements en ci\u00e8ncia b\u00e0sica per accelerar el disseny de f\u00e0rmacs m\u00e9s efica\u00e7os.<\/p>\n

Explorant el m\u00f3n amagat dels medicament<\/strong><\/h4>\n

Els f\u00e0rmacs (lligands), un cop a l’interior del cos, s’uneixen a la diana (receptors) i aix\u00ed activen o bloquegen una funci\u00f3 cel\u00b7lular particular. Per\u00f2 no sempre adopten la mateixa manera quan s’uneixen als receptors, sin\u00f3 que poden canviar i adoptar diverses conformacions diferents, algunes de les quals s\u00f3n m\u00e9s freq\u00fcents i d’altres menys. Aix\u00f2 fa que la selectivitat i l’activitat d’un f\u00e0rmac pugui variar.<\/p>\n

Avui dia es busca informaci\u00f3 sobre els canvis de forma als receptors dels medicaments, per\u00f2 encara es tenen poc en compte \u2013potser perqu\u00e8 s\u00f3n dif\u00edcils de detectar\u2013 les formes alternatives que poden adoptar els medicaments despr\u00e9s d’unir-se al receptor.<\/p>\n

L’interessant \u00e9s que l’estudi de les diferents formes en qu\u00e8 un possible medicament s’uneix al receptor pot proporcionar informaci\u00f3 sobre la for\u00e7a d’alguns \u00abpunts d’ancoratge\u00bb entre el lligand i la diana (receptor).<\/p>\n

Aquest \u00e9s l’enfocament que han aplicat els investigadors de l’IQAC en aquest estudi per comprendre millor com la plitidepsina (un compost d’origen mar\u00ed comercialitzat per PharmaMar) s’uneix a la diana i quines s\u00f3n les interaccions clau. Fa uns anys la plitidepsina va entrar en assajos cl\u00ednics per a la COVID-19, i s’espera que els resultats puguin aportar idees per millorar altres medicaments que ja s\u00f3n al mercat. En el cas concret de la plitidepsina, \u201cno es coneixia b\u00e9 com funcionava, per\u00f2 se sabia que hi havia algunes modificacions en la seva estructura que feien caure dr\u00e0sticament l’activitat\u201d, explica Francesco Colizzi<\/strong>.<\/p>\n

\u00abPer aquest motiu, no podem subestimar aquestes formes alternatives, encara que siguin menys freq\u00fcents, ja que podrien ser clau per millorar els medicaments, proporcionant idees per fer petites modificacions a l’estructura qu\u00edmica dels f\u00e0rmacs que els facin m\u00e9s efica\u00e7os o selectius\u00bb, explica Francesco Colizzi<\/strong>, investigador de l’IQAC-CSIC i autor de l’estudi.<\/p><\/blockquote>\n

Les formes m\u00e9s comunes es poden estudiar amb t\u00e8cniques experimentals rutin\u00e0ries de laboratori, per\u00f2 les menys freq\u00fcents sovint s’escapen de la detecci\u00f3 amb aquestes mateixes t\u00e8cniques. S’estima que per a dianes molt estudiades, fins al 30% de les estructures 3D presenten informaci\u00f3 incompleta sobre les possibles conformacions del f\u00e0rmac unit al receptor<\/p>\n

A m\u00e9s, les t\u00e8cniques experimentals solen ser costoses i lentes, i els models computacionals actuals tenen dificultats per captar la complexitat de mol\u00e8cules m\u00e9s\u00a0grans, com ara els productes naturals.<\/p>\n

T\u00e8cniques avan\u00e7ades per veure el moviment molecular<\/strong><\/h4>\n

En aquest treball, s’ha desenvolupat un enfocament computacional basat en simulacions moleculars amb exploraci\u00f3 ampliada que permet visualitzar i quantificar aquestes formes ocultes m\u00e9s complexes de detectar amb m\u00e8todes experimentals o amb els m\u00e8todes computacionals aplicats fins ara. \u00a0\u00abDe vegades, quan mirem una estructura 3D d’un complex lligand-receptor, tendim a oblidar que aquests complexos s\u00f3n nom\u00e9s una instant\u00e0nia de com tots dos interactuen i, a m\u00e9s, la seva din\u00e0mica pot anar m\u00e9s enll\u00e0 del que es podria detectar amb m\u00e8todes est\u00e0ndard de din\u00e0mica molecular. Per aix\u00f2, l’\u00fas de t\u00e8cniques avan\u00e7ades d’exploraci\u00f3 de moviment molecular ha estat clau per estudiar-les\u201d, afegeix Colizzi<\/strong>.<\/p>\n

Reconstruir totes aquestes conformacions podria ajudar a dissenyar medicaments m\u00e9s potents, combinant les caracter\u00edstiques m\u00e9s efectives de diferents formes moleculars. A m\u00e9s, aquest nou enfocament proporciona informaci\u00f3 clau sobre com els f\u00e0rmacs interactuen amb els seus receptors, cosa que milloraria la precisi\u00f3 en el disseny de nous f\u00e0rmacs.<\/p>\n

\u00abAquest estudi el vam iniciar fa anys explorant els moviments i les diferents formes de la plitidepsina, un compost mar\u00ed que en aquell per\u00edode entrava en assaigs cl\u00ednics per a la COVID-19. Despr\u00e9s, em vaig adonar que el mateix m\u00e8tode podia aplicar-se, de manera general, per estudiar les formes alternatives dels medicaments en diversos sistemes\u00bb, conclou Colizzi<\/strong>.<\/p>\n

 <\/p>\n

 <\/p>\n

F. Colizzi. Leveraging Cryptic Ligand Envelopes through Enhaced Molecular Simulations<\/strong><\/a>. The Journal of Physical Chemistry Letters. <\/em>DOI: 10.1021\/acs.jpclett.4c03215<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

  Els medicaments actuen en l’organisme en unir-se a dianes espec\u00edfiques per prevenir, alleujar o tractar malalties, modulant processos biol\u00f2gics concrets. No obstant aix\u00f2, no sempre s\u00f3n tan efica\u00e7os com es desitjaria, el que representa un desafiament continu per a la investigaci\u00f3. Un dels reptes actuals en aquest aspecte, \u00a0i no gaire estudiat fins laContinue reading \u00abDesxifrant les formes ocultes dels medicaments a trav\u00e9s de simulacions moleculars\u00bb<\/span><\/a><\/p>\n","protected":false},"author":3,"featured_media":4522,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[73],"tags":[],"class_list":["post-8302","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-news","entry"],"acf":[],"yoast_head":"\nDesxifrant les formes ocultes dels medicaments a trav\u00e9s de simulacions moleculars | IQAC - Institut de Qu\u00edmica Avan\u00e7ada de Catalunya - CSIC<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.iqac.csic.es\/descifrando-las-formas-escondidas-de-los-medicamentos-a-traves-de-simulaciones-moleculares\/\" \/>\n<meta property=\"og:locale\" content=\"ca_ES\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Desxifrant les formes ocultes dels medicaments a trav\u00e9s de simulacions moleculars | IQAC - Institut de Qu\u00edmica Avan\u00e7ada de Catalunya - CSIC\" \/>\n<meta property=\"og:description\" content=\"  Els medicaments actuen en l’organisme en unir-se a dianes espec\u00edfiques per prevenir, alleujar o tractar malalties, modulant processos biol\u00f2gics concrets. 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