Design and development of novel spiro-oxindoles as potent antiproliferative agents using quantitative structure activity based Monte Carlo method, docking molecular, molecular dynamics, free energy calculations, and pharmacokinetics /toxicity studies
Kamal Tabti, Oumayma Abdessadak, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrıne, Tahar Lakhlifi
Topics & Concepts
ChemistryMolecular dynamicsDocking (animal)ADMELigand (biochemistry)Epidermal growth factor receptorMolecular modelStereochemistryCombinatorial chemistryReceptorBiophysicsComputational chemistryBiochemistryIn vitroMedicineNursingBiologyComputational Drug Discovery MethodsSynthesis and biological activityEstrogen and related hormone effects