Theoretical Investigation of Interaction Between Unclassical Trinuclear Antitumor Platinum Complex and DNA Duplex

Chem. J. Chinese Universities

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Theoretical Investigation of Interaction Between Unclassical Trinuclear Antitumor Platinum Complex and DNA Duplex

HAO Lan, ZHANG Yong, TAN Hong-Wei, CHEN Guang-Ju*

College of Chemistry, Beijing Normal University, Beijing 100875, China

Received:2006-09-15 Revised:1900-01-01 Online:2007-06-10 Published:2007-06-10
Contact: CHEN Guang-Ju

Abstract

Abstract: BBR3464([{trans-PtCl(NH₃)₂}₂-μ-{trans-Pt(NH₃)₂(NH₂(CH₂)₆NH₂)₂}]⁴⁺) is currently in phase Ⅱ clinical trials. It is of considerable interest to understand the patterns of DNA damage. Detailed stu-dies about the geometrical and electrical configurations of the adduct of the trinuclear platinum compound and the 12-mer duplex 5'-d(ATATG*TACATAT)₂-3' was made with the molecular mechanics, molecular dyna-mics and quantum chemistry methods. The investigating results show that the coordinate bonds between platinum atoms of the trinuclear platinum complex and two N7's of guanines four base apart on opposite DNA strands are the most important interaction and hydrogen bond interactions are critical factors influencing on the configuration of the adduct. The strong H8-H1' intraresiding electrostatic interaction for purine residues(G5, G17, A3, A7, A9, and A13) is consistent with a syn-conformation of the nucleoside unit, suggesting a delocalized structure and extensive conformational changes in solution. Since DNA is the major pharmacological target of platinum drugs, the unique structural characteristic may be related to the increased cytotoxicity and antitumor activity of BBR3464 as compared to cis-platin(cis-DDP).

Key words: BBR3464([{trans-PtCl(NH₃)₂}₂-μ-{trans-Pt(NH₃)₂(NH₂(CH₂)₆NH₂)₂}]⁴⁺), DNA duplex, Molecular mechanics method,

CLC Number:

O641

TrendMD:

HAO Lan, ZHANG Yong, TAN Hong-Wei, CHEN Guang-Ju*. Theoretical Investigation of Interaction Between Unclassical Trinuclear Antitumor Platinum Complex and DNA Duplex[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Investigation of Interaction Between Unclassical Trinuclear Antitumor Platinum Complex and DNA Duplex

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