Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine–sulfonamide hybrids as selective BRAF(V600E) inhibitors

The “RAS-RAF-MEK-ERK” pathway is an important signaling pathway in melanoma. BRAF(V600E) (70–90%) is the most common mutation in this pathway. BRAF inhibitors have four types of conformers: type I (αC-IN/DFG-IN), type II (αC-IN/DFG-OUT), type I(1/2) (αC-OUT/DFG-IN), and type I/II (αC-OUT/DFG-OUT). F...

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Detalles Bibliográficos
Autores principales: Singh, Ankit Kumar, Novak, Jurica, Kumar, Adarsh, Singh, Harshwardhan, Thareja, Suresh, Pathak, Prateek, Grishina, Maria, Verma, Amita, Yadav, Jagat Pal, Khalilullah, Habibullah, Pathania, Vikas, Nandanwar, Hemraj, Jaremko, Mariusz, Emwas, Abdul-Hamid, Kumar, Pradeep
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9585928/
https://www.ncbi.nlm.nih.gov/pubmed/36329938
http://dx.doi.org/10.1039/d2ra05751d

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