Ontology highlight
ABSTRACT:
SUBMITTER: Da C
PROVIDER: S-EPMC3831284 | biostudies-literature | 2013 Sep
REPOSITORIES: biostudies-literature
Da Chenxiao C Mooberry Susan L SL Gupton John T JT Kellogg Glen E GE
Journal of medicinal chemistry 20130909 18
αβ-Tubulin colchicine site inhibitors (CSIs) from four scaffolds that we previously tested for antiproliferative activity were modeled to better understand their effect on microtubules. Docking models, constructed by exploiting the SAR of a pyrrole subset and HINT scoring, guided ensemble docking of all 59 compounds. This conformation set and two variants having progressively less structure knowledge were subjected to CoMFA, CoMFA+HINT, and CoMSIA 3D-QSAR analyses. The CoMFA+HINT model (docked a ...[more]