Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine–sulfonamide hybrids as selective BRAF<sup>V600E</sup>inhibitors
Ankit Kumar Singh, Jurica Novak, Adarsh Kumar, Harshwardhan Singh, Suresh Thareja, Prateek Pathak, Maria Grishina, Amita Verma, Jagat Pal Yadav, Habibullah Khalilullah, Vikas Pathania, Hemraj Nandanwar, Mariusz Jaremko, Abdul‐Hamid Emwas, Pradeep Kumar
Abstract
Design of pyrimidine–sulfonamide hybrids as selective BRAF V600E inhibitors using 3D-QSAR, molecular docking and MD simulations.
Topics & Concepts
Quantitative structure–activity relationshipPyrimidineSulfonamideMAPK/ERK pathwayChemistryOxadiazoleCombinatorial chemistryHybridMelanomaComputational biologyStereochemistryCancer researchBiologyBiochemistrySignal transductionOrganic chemistryBotanyMelanoma and MAPK PathwaysComputational Drug Discovery MethodsSynthesis and biological activity