Computational approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as PARP-1 inhibitors targeting colon cancer
Jamal Zrinej, Larbi Elmchichi, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Bouachrıne
Abstract
As cancer is the second-leading cause of death globally, this study strives to find efficient medications for colon cancer that cause minimal side effects.
Topics & Concepts
ChemistryQuantitative structure–activity relationshipMolecular dynamicsDocking (animal)CurcuminRetrosynthetic analysisComputational biologyNanotechnologyComputational chemistryStereochemistryBiochemistryBiologyTotal synthesisMaterials scienceMedicineNursingCurcumin's Biomedical ApplicationsComputational Drug Discovery MethodsSynthesis and biological activity