{"id":3538,"date":"2024-04-19T08:40:10","date_gmt":"2024-04-19T15:40:10","guid":{"rendered":"https:\/\/molecularf.wpenginepowered.com\/?page_id=3538"},"modified":"2026-09-18T17:56:48","modified_gmt":"2026-09-19T00:56:48","slug":"incognito","status":"publish","type":"page","link":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/incognito\/","title":{"rendered":"Incognito"},"content":{"rendered":"\n

Biotech confidentielle<\/p>\n<\/div><\/div>

Retour aux \u00e9tudes de cas<\/a><\/div><\/div><\/div><\/div>

En 2023, nous avons travaill\u00e9 avec une soci\u00e9t\u00e9 sp\u00e9cialis\u00e9e dans l'oncologie pour am\u00e9liorer la puissance de ses actifs pr\u00e9cliniques. Ce projet a n\u00e9cessit\u00e9 des calculs de docking, de m\u00e9canique quantique (MQ) de haut niveau et de chimie m\u00e9dicinale\/synth\u00e9tique. Vous trouverez ci-dessous quelques-uns de nos travaux :<\/strong><\/p>\n

Nous avons commenc\u00e9 par analyser les donn\u00e9es structurelles et exp\u00e9rimentales de l'entreprise, qui contenaient plusieurs inhibiteurs ciblant une enzyme cl\u00e9 impliqu\u00e9e dans le cancer. Le m\u00e9canisme d'inhibition de ces ligands, qui se lient de mani\u00e8re covalente \u00e0 la cible, a constitu\u00e9 un d\u00e9fi suppl\u00e9mentaire. Nous avons d'abord d\u00e9termin\u00e9 les modes de liaison probables de ces compos\u00e9s \u00e0 l'int\u00e9rieur du site actif de l'enzyme, \u00e0 l'aide de nos outils Forecaster. Nous avons \u00e9tabli les contributions relatives des acides amin\u00e9s en contact dans le site de liaison pour nous orienter dans la bonne direction pour am\u00e9liorer la puissance.<\/p>\n

Ensuite, nous avons utilis\u00e9 la MQ pour d\u00e9terminer la cin\u00e9tique de liaison des amorces covalentes. Il s'agit d'une \u00e9tape non triviale ; les processus de pr\u00e9orientation du ligand \u00e0 proximit\u00e9 du r\u00e9sidu covalent et de rupture\/formation de la liaison sont tr\u00e8s complexes. Nous avons suivi ce processus de liaison sur plusieurs centaines d'\u00e9tapes infinit\u00e9simales et calcul\u00e9 des termes \u00e9nerg\u00e9tiques cl\u00e9s \u00e0 chaque \u00e9tape. En fin de compte, nous avons pu pr\u00e9dire en d\u00e9tail comment ces ligands se lient \u00e0 leur cible et corr\u00e9ler les \u00e9nergies obtenues avec des IC50<\/sub> <\/sup>des donn\u00e9es obtenues pr\u00e9c\u00e9demment.<\/p>\n

Avec ces donn\u00e9es de r\u00e9f\u00e9rence en main, nous avons propos\u00e9 plusieurs modifications aux ligands visant \u00e0 am\u00e9liorer leur puissance en 1)<\/strong> formant des interactions plus fortes avec les acides amin\u00e9s cl\u00e9s identifi\u00e9s, 2) <\/strong>se liant plus \u00e9troitement\/rapidement au r\u00e9sidu covalent, ou 3 <\/strong>) ayant un temps de r\u00e9sidence plus long \u00e0 l'int\u00e9rieur du site actif de l'enzyme. Pour chaque modification propos\u00e9e, nous avons obtenu les m\u00eames donn\u00e9es cin\u00e9tiques de liaison que pour les ligands de r\u00e9f\u00e9rence. Ensuite, en collaboration avec les scientifiques de l'entreprise, nous avons pr\u00e9s\u00e9lectionn\u00e9 les candidats les plus prometteurs pour les tester. Conform\u00e9ment \u00e0 nos calculs de docking et de QM, plusieurs des ligands propos\u00e9s ont montr\u00e9 une meilleure affinit\u00e9 pour la cible et une am\u00e9lioration substantielle en termes de performance in vivo<\/em>.<\/p>\n

Au-del\u00e0 de la communication fructueuse et fr\u00e9quente entre nos \u00e9quipes, nous avons mis en commun des connaissances et des comp\u00e9tences diverses issues de l'informatique et de l'exp\u00e9rimentation, ainsi que des principes de la chimie et de la biochimie, afin de d\u00e9velopper des analogues de haute qualit\u00e9 qui r\u00e9pondent aux objectifs du projet. Nous remercions nos partenaires pour la confiance qu'ils nous accordent dans ce projet.<\/p>\n<\/div><\/div><\/div>

<\/span><\/a><\/div>

Flux de travail d\u00e9velopp\u00e9<\/p>\n<\/div><\/div><\/div><\/div><\/div>

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