In-Silico-Inspired Design of 1,3-Diynyl Congeners of Noscapine as Promising Tubulin-Binding Anticancer Agent: Chemical Synthesis and Cellular Activity with Breast Cancer Cell Lines

摘要

A panel of 1,3-diynyl-noscapinoids (20–22) were strategically designed to increase the anticancer activity of the lead molecule, noscapine. Structure-activity analyses revealed strong predicted free energy of binding (ΔG_(bind,pred)) of -6.694, -7.294 and -7.468 kcal/mol, for 20-22 respectively compared to noscapine (experimental free energy of binding (ΔG_(bind,expt)) is -5.246 kcal/mol).