A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy
Afaf Zekri, Dalal Harkati, Samir Kenouche, Basil A. Saleh, Radwan Alnajjar
Abstract
were predicted to be well absorbed by the human gastrointestinal tract and would not enter the brain. The elucidation of the binding mode between the most active compounds that comply with Lipinski's and Veber's rules from the dataset and ERα targets was explored by molecular docking. The MD simulations were performed for 100 ns on the best compounds, which indicated their stability state under dynamics simulations. These findings are expected to help predict the anticancer activities of the studied SERD compounds and better understand their binding mechanism with ERα targets.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Molecular dynamicsChemistryEstrogen receptorEstrogen receptor alphaQuantitative structure–activity relationshipEstrogenComputational biologyDocking (animal)Molecular descriptorCombinatorial chemistryStereochemistryPharmacologyComputational chemistryBreast cancerBiologyCancerInternal medicineMedicineEndocrinologyNursingEstrogen and related hormone effectsFree Radicals and AntioxidantsComputational Drug Discovery Methods