Abstract:
:Three potential anticancer agents {trans-[PtCl(2)(NH(3))(thiazole)], cis-[PtCl(2)(NH(3))(piperidine)], and PtCl(2)(NH(3))(cyclohexylamine) (JM118)} were explored and compared with cisplatin and the inactive [PtCl(dien)](+) complex. Basic electronic properties, bonding and stabilization energies were determined, and thermodynamic and kinetic parameters for the aquation reaction were estimated at the B3LYP/6-311++G(2df,2pd) level of theory. Since the aquation process represents activation of these agents, the obtained rate constants were compared with the experimental IC(50) values for several tumor cells. Despite the fact that the processes in which these drugs are involved and the way in which they affect cells are very complex, some correlations can be deduced.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Bradác O,Zimmermann T,Burda JVdoi
10.1007/s00894-008-0285-0subject
Has Abstractpub_date
2008-08-01 00:00:00pages
705-16issue
8eissn
1610-2940issn
0948-5023journal_volume
14pub_type
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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更新日期:2017-04-01 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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更新日期:2011-12-01 00:00:00