Linked Life Data

17579393

Source:http://linkedlifedata.com/resource/pubmed/id/17579393

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
27
pubmed:dateCreated
2007-7-5
pubmed:abstractText
A hydrolysis process of the anticancer drug ImH[trans-Ru(III)Cl4(DMSO)(Im)] (nicknamed NAMI-A; Im=imidazole, DMSO=dimethyl sulfoxide) has been studied by using density functional theory (DFT) method, and the aqueous solution effect has been considered and calculated by conductor-like polarizable calculation model (CPCM). The stationary points on the potential energy surfaces for the first and second hydrolysis steps (including two different paths) were fully optimized and characterized. The following was found: for the first hydrolysis process, the computed relative free energies DeltaG degrees (aq) and rate constant (k) in aqueous solution are 23.2 kcal/mol and 6.11x10(-5) s(-1), respectively, in satisfactory agreement with the experimental values; for the second hydrolysis step, some disagreement still exists, and thus more accurate solvent model needs to be designed and improved. On the basis of our present limited work, it can reasonably suggest that the hydrolysis process of NAMI-A perform mainly via the first hydrolysis step and then the path 1 of the second hydrolysis step. The theoretical results provide the structural properties as well as the detailed energy profiles for the mechanism of hydrolysis of NAMI-A, such results may assist in understanding the reaction mechanism of the anticancer drug with the biomolecular target.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1520-6106
pubmed:author
pubmed:issnType
Print
pubmed:day
12
pubmed:volume
111
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
7862-9
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
A theoretical study on the hydrolysis process of the antimetastatic ruthenium(III) complex NAMI-A.
pubmed:affiliation
Department of Chemistry, Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education, Sun Yat-Sen University, Guangzhou, 510275, China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't