Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore mapping, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation
Rahul Pawara, Iqrar Ahmad, Sanjay J. Surana, Harun Patel
Topics & Concepts
PharmacophoreT790MVirtual screeningIn silicoChemistryDocking (animal)MutagenesisStereochemistryMolecular modelComputational biologyBiochemistryCombinatorial chemistryMutantBiologyReceptorEpidermal growth factor receptorMedicineGeneGefitinibNursingComputational Drug Discovery MethodsDiverse Scientific Research StudiesPharmacology and Nanomedicine Research