2 research outputs found
Synthesis and Molecular Docking of Some Grossgemin Amino Derivatives as Tubulin Inhibitors Targeting Colchicine Binding Site
Six amino derivatives of grossgemin (2β7) were synthesized according to the reported essential pharmacophoric features of colchicine binding site inhibitors (CBSIs). The derivatives 4β6 were obtained for the first time. The pharmacophoric features of 2β7 as CBSIs were studied to be almost identical. Furthermore, the 3D-flexible alignment of compound 5 as a representative example with colchicine showed a very good overlapping. In agreement, compounds 2β7 docked into CBS with binding modes very similar to that of colchicine and exhibited binding free energies of β24.57, β25.05, β32.16, β29.34, β26.38, and β26.86 (kcal/mol), respectively. The binding free energies of 4β7 were better than that of colchicine (β26.13βkcal/mol) with a noticeable superiority to compound 4