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Citation: CHEN Jin-Can, CHEN Lan-Mei, LIAO Si-Yan, ZHENG Kang-Cheng. Hydrolysis Mechanismof the Antitumor Complex [HL][trans-Ru^IIICl₄L₂] (L=2-NH₂-5-Me-STz)[J]. Acta Physico-Chimica Sinica, ;2009, 25(12): 2543-2550. doi: 10.3866/PKU.WHXB20091104 shu

Hydrolysis Mechanismof the Antitumor Complex [HL][trans-Ru^IIICl₄L₂] (L=2-NH₂-5-Me-STz)

1.
Analysis Centre, Guangdong Medical College, Zhanjiang 524023, Guangdong Province, P. R. China; School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, P. R. China; School of Pharmacy, Guangdong Medical College, Zhanjiang 524023, Guangdong Province, P. R. China

Received Date: 12 June 2009
Available Online: 15 September 2009

The hydrolysis of a potential antitumor Ru(III) complex trans-[RuIIICl4(2-NH2-5-Me-STz)2] (1) was investigated using density functional theory (DFT) combined with the conductor-like polarizable calculation model (CPCM). Full geometry optimizations and frequency calculations in vacuo for each related equilibrium geometry were carried out at the UB3LYP/(LanL2DZ+6-31G(d)) level. Single-point energies were calculated in the gas phase and in solution at the UB3LYP/(LanL2DZ(f)+6-311++G(3df,2dp) level on the optimized structures. The structural characteristics and detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has an activation energy of 92.9 kJ·mol-1 in solution and this is similar to that of the reported Ru(III) complex trans-[RuIIICl4(2-NH2-Tz)2](2) (96.3 kJ·mol-1) and is in od agreement with experimental results. For the second hydrolysis step, the formation of cis-diaqua products is found to be thermodynamically preferred over the trans isomers. Similar to the hydrolysis action mechanismof cisplatin, a“cis effect”is present wherein the cis-diaqua products prefer binding to pertinent biomolecular targets. Therefore, cis-diaqua products can be expected to be important precursors for biological actions. These theoretical results should help in understanding the action mechanism of these potential Ru(III) drugs with pertinent biomolecular targets.
- Density functional theory,
- Ru(III) complex,
- Anticancer activity,
- Hydrolysis,
- Conductor-like polarizable calculation model
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沈阳化工大学材料科学与工程学院沈阳 110142

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Hydrolysis Mechanismof the Antitumor Complex [HL][trans-RuIIICl4L2] (L=2-NH2-5-Me-STz)

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通讯作者: 陈斌, bchen63@163.com

Hydrolysis Mechanismof the Antitumor Complex [HL][trans-Ru^IIICl₄L₂] (L=2-NH₂-5-Me-STz)