Rational design of novel potential EGFR inhibitors by 3D-QSAR, molecular docking, molecular dynamics simulation, and pharmacokinetics studies
Khalil El Khatabi, Reda El-Mernissi, Youness Moukhliss, Halima Hajji, Hafiz Muzzammel Rehman, Rohitash Yadav, Tahar Lakhlifi, Mohammed Aziz Ajana, Mohammed Bouachrıne
Topics & Concepts
Quantitative structure–activity relationshipDocking (animal)In silicoEGFR inhibitorsChemistryMolecular dynamicsEpidermal growth factor receptorRational designComputational biologyPharmacokineticsPharmacologyStereochemistryComputational chemistryBiologyBiochemistryReceptorNanotechnologyMedicineMaterials scienceGeneNursingComputational Drug Discovery MethodsSynthesis and biological activityCancer therapeutics and mechanisms