The modulatory role of sulfated and non-sulfated small molecule heparan sulfate-glycomimetics in endothelial dysfunction: absolute structural clarification, molecular docking and simulated dynamics, SAR analyses and ADMET studies
Daniel M. Gill, Ana Paula Ribeiro Povinelli, Gabriel Zazeri, Sabrina A. Shamir, Ayman M. Mahmoud, Fiona L. Wilkinson, M. Yvonne Alexander, Marinônio Lopes Cornélio, Alan M. Jones
Abstract
absorption, distribution, metabolism, elimination and toxicity (ADMET) data demonstrate the glycomimetic approach to be a promising approach for hit-to-lead studies.
Topics & Concepts
SulfationChemistryDocking (animal)Heparan sulfateMoleculeSmall moleculeBiophysicsBiochemistryStereochemistryGlycosaminoglycanBiologyMedicineOrganic chemistryNursingEicosanoids and Hypertension PharmacologyMetabolomics and Mass Spectrometry StudiesCancer, Hypoxia, and Metabolism