The electronic structure of platinum-guanine complexes
Identifieur interne : 002841 ( Main/Exploration ); précédent : 002840; suivant : 002842The electronic structure of platinum-guanine complexes
Auteurs : T. P. Carsey [États-Unis] ; E. A. Boudreaux [États-Unis]Source :
- Chemico-Biological Interactions [ 0009-2797 ] ; 1980.
English descriptors
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Abstract
Abstract: Molecular orbital calculations using the SC-MEH method have been carried out on guanine and its mode of interaction with the anti cancer drug, cis-diamminodichloroplatinum(II) (DDP), in various geometrical bonding conformations.It is shown that if indeed a monomeric complex between DDP and guanine is formed, the N-7 and O-6 positions of guanine bond most strongly with DDP in both monodentate and bidentate chelation models. The influence of this bonding on the N-1-H-1 bond is studied in terms of atomic charge variations and orbital overlap population densities to determine if misspairing in DNA might occur via the loss of the guanine H-1 proton, as proposed in the mechanism of O-6 methylation. Preliminary findings do not support one of the proposed mechanisms for miss-pairing in DNA if a bidentated N-7, O-6 DNA-DDP chelate is formed.Interest in the cellular effects of square-planar platinum complexes began with Rosenberg's discovery in 1965 that DDP, inhibited cell division with inhibiting growth rate in Escherichia coli bacteria [1]. Shortly thereafter, the anti-cancer activity of DDP and a number of related platinum complexes was demonstrated [2]. Since then, DDP has been used effectively for a number of types of cancers including lung, head and neck, prostate, bladder, ovaran, and testicular cancers [3], and has recently been released in the United States for distribution as a prescribed drug in chemotherapy.
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DOI: 10.1016/0009-2797(80)90125-8
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P." last="Carsey">T. P. Carsey</name><affiliation wicri:level="2"><country xml:lang="fr">États-Unis</country><placeName><region type="state">Louisiane</region></placeName><wicri:cityArea>University of New Orleans, New Orleans</wicri:cityArea></affiliation></author><author><name sortKey="Boudreaux, E A" sort="Boudreaux, E A" uniqKey="Boudreaux E" first="E. A." last="Boudreaux">E. A. Boudreaux</name><affiliation wicri:level="2"><country xml:lang="fr">États-Unis</country><placeName><region type="state">Louisiane</region></placeName><wicri:cityArea>University of New Orleans, New Orleans</wicri:cityArea></affiliation></author></analytic><monogr></monogr><series><title level="j">Chemico-Biological Interactions</title><title level="j" type="abbrev">CBI</title><idno type="ISSN">0009-2797</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1980">1980</date><biblScope unit="volume">30</biblScope><biblScope unit="issue">2</biblScope><biblScope unit="page" from="189">189</biblScope><biblScope unit="page" to="201">201</biblScope></imprint><idno type="ISSN">0009-2797</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0009-2797</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="Teeft" xml:lang="en"><term>Atomic charge</term><term>Atomic charges</term><term>Bidentate</term><term>Chem</term><term>Electron affinity</term><term>Electron densities</term><term>Electron density plot</term><term>Electronic structure</term><term>Guanine</term><term>Guanine molecule</term><term>Guanine position</term><term>Initial findings</term><term>Orbital</term><term>Orbital overlap population densities</term><term>Platinum</term><term>Platinum complexes</term><term>Total energies</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: Molecular orbital calculations using the SC-MEH method have been carried out on guanine and its mode of interaction with the anti cancer drug, cis-diamminodichloroplatinum(II) (DDP), in various geometrical bonding conformations.It is shown that if indeed a monomeric complex between DDP and guanine is formed, the N-7 and O-6 positions of guanine bond most strongly with DDP in both monodentate and bidentate chelation models. The influence of this bonding on the N-1-H-1 bond is studied in terms of atomic charge variations and orbital overlap population densities to determine if misspairing in DNA might occur via the loss of the guanine H-1 proton, as proposed in the mechanism of O-6 methylation. Preliminary findings do not support one of the proposed mechanisms for miss-pairing in DNA if a bidentated N-7, O-6 DNA-DDP chelate is formed.Interest in the cellular effects of square-planar platinum complexes began with Rosenberg's discovery in 1965 that DDP, inhibited cell division with inhibiting growth rate in Escherichia coli bacteria [1]. Shortly thereafter, the anti-cancer activity of DDP and a number of related platinum complexes was demonstrated [2]. Since then, DDP has been used effectively for a number of types of cancers including lung, head and neck, prostate, bladder, ovaran, and testicular cancers [3], and has recently been released in the United States for distribution as a prescribed drug in chemotherapy.</div></front></TEI><affiliations><list><country><li>États-Unis</li></country><region><li>Louisiane</li></region></list><tree><country name="États-Unis"><region name="Louisiane"><name sortKey="Carsey, T P" sort="Carsey, T P" uniqKey="Carsey T" first="T. P." last="Carsey">T. P. Carsey</name></region><name sortKey="Boudreaux, E A" sort="Boudreaux, E A" uniqKey="Boudreaux E" first="E. A." last="Boudreaux">E. A. Boudreaux</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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