UNASSIGNED: Microtubules are formed from the molecules of tubulin, whose dynamics is important for many functions in a cell, the most dramatic of which is mitosis. @entity1311 is known to interact within a specific site on tubulin and also believed to block cell-cycle progression during mitosis by binding to and stabilizing microtubules. Along with the tremendous potential that @entity1311 has shown as an anticancer drug, clinical problems exist with solubility, @entity137 , and development of drug resistance. The crystal structure of @entity68747 , namely, 10, 13-deacetyl-abeo-baccatin-IV (I), 5-acetyl-2-deacetoxydecinnamoyl-taxinine-0.29hydrate (II), 7, 9-dideacetyltaxayuntin (III), and Taxawallin-K (IV), are very similar to the @entity1311 molecule. Considerable attention has been given to such molecules whose archetype is @entity1311 but do not posses long aliphatic chains, to be developed as a substitute for @entity1311 with fewer side effects. In the present work, the molecular docking of these @entity68747 has been carried out with the tubulin alpha-beta dimer (1TUB) and refined microtubule structure (1JFF) using Glide-XP, in order to assess the potential of tubulin binding of these cytotoxic agents. Results show that all the ligands dock into the classical @entity1311 binding site of tubulin. @entity1311 shows the best binding capabilities. On the basis of docking energy and interactions, apart from @entity1311 , molecule II has a better tendency of binding with 1TUB while molecule I shows better binding capability with @entity291 tubulin 1JFF. To validate the binding capabilities, @entity74 ( @entity74 ) simulations of the best docked complexes of ligands with 1JFF have been carried out for 15.0  ns using DESMOND. Average RMSD variations and time line study of interactions and contacts indicate that these complexes remain stable during the course of the dynamics. However, @entity1311 and molecule II prevail over other @entity6023 .

Stabilization of Microtubules by @entity68747 : Insight from Docking and XXXX simulations.

@entity137 :: ('MESH:D064420', 'Disease') :: ['toxicity'] @entity6023 :: ('MESH:D043823', 'Chemical') :: ['taxoids'] @entity68747 :: ('CHEBI:50367', 'Chemical') :: ['taxane diterpenoids'] @entity1311 :: ('MESH:D017239', 'Chemical') :: ['taxol', 'Taxol'] @entity74 :: ('MESH:D030342', 'Disease') :: ['molecular dynamics', 'MD'] @entity291 :: ('9913', 'Species') :: ['bovine']
@entity74 :: (MESH:D030342,Disease) :: ['MD']
