Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics
Nayim Sepay, Rina Mondal, Muhanna K. Al‐Muhanna, Debajyoti Saha
Abstract
The quantum mechanical descriptors from DFT, molecular docking, molecular dynamics, and NCIplot methodology have been utilized to find a potential anti-EGFR flavonoid.
Topics & Concepts
ChemistryDocking (animal)Molecular dynamicsIdentification (biology)EGFR inhibitorsComputational biologyComputational chemistryStereochemistryBiochemistryEpidermal growth factor receptorReceptorBotanyNursingMedicineBiologySynthesis and biological activityComputational Drug Discovery MethodsMulticomponent Synthesis of Heterocycles