Ontology highlight
ABSTRACT:
SUBMITTER: Scior T
PROVIDER: S-EPMC2761195 | biostudies-literature | 2009 Feb
REPOSITORIES: biostudies-literature
Scior Thomas T Mack Hans-Georg HG García José Antonio Guevara JA Koch Wolfhard W
Drug design, development and therapy 20090206
The postulated transition of Bis-Maltolato-OxoVanadium(IV) (BMOV) from its inactive trans- into its cis-aquo-BMOV isomeric form in solution was simulated by means of computational molecular modeling. The rotational barrier was calculated with DFT - B3LYP under a stepwise optimization protocol with STO-3G, 3-21G, 3-21G*, and 6-31G ab initio basis sets. Our computed results are consistent with reports on the putative molecular mechanism of BMOV triggering the insulin-like cellular response (insuli ...[more]