Free energy perturbation guided Synthesis with Biological Evaluation of Substituted Quinoline derivatives as small molecule L858R/T790M/C797S mutant EGFR inhibitors targeting resistance in Non-Small Cell Lung Cancer (NSCLC)
Kshipra S. Karnik, Aniket P. Sarkate, Shailee V. Tiwari, Rajaram Azad, Pravin S. Wakte
Topics & Concepts
ChemistryT790MProtein Data Bank (RCSB PDB)Docking (animal)IC50QuinolineSmall moleculeStereochemistryFree energy perturbationLead compoundMutantBiochemistryIn vitroMoleculeEpidermal growth factor receptorOrganic chemistryReceptorGefitinibMedicineGeneNursingCancer therapeutics and mechanismsLung Cancer Treatments and MutationsComputational Drug Discovery Methods