Molecular Modeling of Vanadium Peroxides

Cundari, Thomas R.; Sisterhen, Laura L.; Stylianopoulos, C.L.

doi:10.1021/ic970266f

Cited by 17 publications

(25 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Some recent examples of this type of work are the molecular modeling of vanadium peroxides 121 and studies of the electronic structures of Amavadine models. 122 …”

Section: Discussionmentioning

confidence: 99%

Model studies related to vanadium biochemistry: recent advances and perspectives

Baran¹

2003

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

Nos ultimos anos, vêm se acumulando as evidências sobre a necessidade de vanádio dos organismos mais evoluídos. Estudos de compostos modelos constituem-se numa importante ferramenta para o entendimento dos diferentes aspectos da bioquímica deste bioelemento. Neste artigo, apresentamos os resultados dos nossos estudos, assim como os de outros grupos de pesquisa, sobre compostos modelos relacionados a vários aspectos do metabolismo e detoxificação do vanádio e a haloperoxidasas dependentes do vanádio. São também apresentadas informações sobre as interações do cátion oxovanádio(IV), relevante do ponto de vista biológico, com bioligantes importantes, tais como nucleotideos, carboidratos, fosfatos e outros sistemas correlatos.Increasing evidence on the need of the higher forms of life for vanadium has accumulated during recent years. Model studies have become a very important tool to attain a better understanding of different aspects of the biochemistry of this bioelement. In this account we present the results of our own studies, as well as those of other research groups, on models related to different aspects of its metabolism and detoxification and to vanadium dependent haloperoxidases. Additional information about the interaction of the biologically relevant oxovanadium(IV) cation with important bioligands, such as nucleotides, carbohydrates, phosphates and related systems are also presented.

show abstract

“…Some recent examples of this type of work are the molecular modeling of vanadium peroxides 121 and studies of the electronic structures of Amavadine models. 122 …”

Section: Discussionmentioning

confidence: 99%

Model studies related to vanadium biochemistry: recent advances and perspectives

Baran¹

2003

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

show abstract

“…In general, vanadium compounds possess a higher diversity in their oxidation states as in their geometry. Cundari and colleagues had already demonstrated good modeling accuracy using semiempirical quantum chemistry and even molecular mechanics MM2 force fields (Cundari et al 1997, 1998). Other authors applied quantum chemical methods (Zborowski et al 2005).…”

Section: Methodsmentioning

confidence: 99%

Antidiabetic Bis-Maltolato-OxoVanadium(IV): Conversion of inactive trans- to bioactive cis-BMOV for possible binding to target PTP-1B

Scior

Mack²,

García³

et al. 2008

DDDT

View full text Add to dashboard Cite

Abstract: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 (insulin mimetic) as a potent inhibitor of the protein tyrosine phosphatase-1B (PTP-1B). Initially, trans-BMOV is present in its solid dosage form but in aqueous solution, and during oral administration, it is readily converted into a mixture of "open-type" and "closed-type" complexes of cis-aquo-BMOV under equilibrium conditions. However, in the same measure as the "closed-type" complex binds to the cytosolic PTP-1B, it disappears from solution, and the equilibrium shifts towards the "closed-type" species. In full accordance, the computed binding mode of cis-BMOV is energetically favored over sterically hindered trans-BMOV. In view of our earlier report on prodrug hypothesis of vanadium organic compounds the present results suggest that cis-BMOV is the bioactive species.

show abstract

“…Very good agreement was found between the MM-predicted and experimental structures. 5 We now seek to extend this research to a wider array of V-oxos and to compare with the results obtained using the PM3 semiempirical Hamiltonian. 6 Researchers have found the challenges in MM modeling of metals to include development of MM parameters (given the paucity of experimental data available for this purpose) and the chemical diversity of transition metals.…”

Section: Introductionmentioning

confidence: 99%

Molecular Modeling of Vanadium−Oxo Complexes. A Comparison of Quantum and Classical Methods

1998

Self Cite

View full text Add to dashboard Cite

A force field for vanadium-oxos was developed and tested with a variety of complexes with coordination numbers of 5 or 6 and formal oxidations states of +4 or +5 on the metal. Similarly, a semiempirical quantum mechanical method for transition metals was extended to vanadium. In this research soft and hard ligands were studied, as were ligands coordinated through single, multiple, and dative bonds. Despite the diversity of vanadium coordination chemistry, generally good modeling is achieved in a fraction of the time with less computational resources using molecular mechanics and semiempirical quantum mechanics. The L 4 V 4+ O and L 5 V 5+ O groups were emphasized given their prevalence and importance. In general, the predictive ability was superior for the former structural motif. The combination of molecular mechanics and semiempirical quantum calculations provide an effective and efficient tool for analysis of the steric and electronic energy differences between isomers.

show abstract

Molecular Modeling of Vanadium Peroxides

Cited by 17 publications

References 39 publications

Model studies related to vanadium biochemistry: recent advances and perspectives

Model studies related to vanadium biochemistry: recent advances and perspectives

Antidiabetic Bis-Maltolato-OxoVanadium(IV): Conversion of inactive trans- to bioactive cis-BMOV for possible binding to target PTP-1B

Molecular Modeling of Vanadium−Oxo Complexes. A Comparison of Quantum and Classical Methods

Contact Info

Product

Resources

About