Research Center for Nanoscale structure of Matter
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Research
Medical anticancer drugs: nanoscale local and electronic structure
Gold-based drugs
Geometry structure optimization of the potential antitumor agent Au(bipy)(OH)2 was carried out by means of density functional theory simulations. The experimental Au L3-edge X-ray absorption near edge structure (XANES) spectrum of Au(bipy)(OH)2 was obtained. The theoretical Au L3-XANES spectra of the gold(III) complex Au(bipy)(OH)2 were simulated using both the self-consistent real-space full multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The exact local atomic structure of gold complex Au(bipy)(OH)2 has been defined by two independent ab initio methods.
Fig. 1. Structure of Au(bipy)(OH)2
The full story you can find in Journal of Physics: Conference Series
Platinum-based drugs
Once a successful drug has been discovered for the treatment of a particular disease or condition, researchers will often try to improve on that drug by synthesizing and studying related compounds, referred to as analogs or second-generation drugs. Many second-generation analogs of cisplatin have been made; some have been found to produce the same therapeutic effects as cisplatin—but with lower required doses and reduced side effects. Carboplatin has proven to be the most useful of these three analogs, and was approved by the FDA for the treatment of ovarian cancers in 1989. Carboplatin and cisplatin have been shown to form an identical type of adduct with DNA and have similar activities against ovarian and lung tumors; however, carboplatin is less toxic to the peripheral nervous system and the kidneys. The lower toxicity of carboplatin compared to cisplatin is believed to be due to the structure of carboplatin.
Fig. 2. Structure of Cisplatin and Carboplatin
We are applying advanced XAFS analysis to spesify the local atomic structure of these drugs.