Theoretical Investigations and Density Functional Theory Based Quantitative Structure–Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes
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https://figshare.com/articles/dataset/Theoretical_Investigations_and_Density_Functional_Theory_Based_Quantitative_Structure_Activity_Relationships_Model_for_Novel_Cytotoxic_Platinum_IV_Complexes/2022036
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资源简介：
Octahedral platinum(IV) complexes are promising candidates
in the fight against cancer. In order to rationalize the further development
of this class of compounds, detailed studies on their mechanisms of
action, toxicity, and resistance must be provided and structure–activity
relationships must be drawn. Herein, we report on theoretical and
QSAR investigations of a series of 53 novel bis-, tris-, and tetrakis(carboxylato)platinum(IV)
complexes, synthesized and tested for cytotoxicity in our laboratories.
The hybrid DFT functional wb97x was used for optimization of the structure
geometry and calculation of the descriptors. Reliable and robust QSAR
models with good explanatory and predictive properties
were obtained for both the cisplatin sensitive cell line CH1 and the
intrinsically cisplatin resistant cell line SW480, with a set of four
descriptors.
创建时间：
2013-01-10
