79786-43-9Relevant academic research and scientific papers
Design, synthesis and experimental validation of novel potential chemopreventive agents using random forest and support vector machine binary classifiers
Sprague, Brienne,Shi, Qian,Kim, Marlene T.,Zhang, Liying,Sedykh, Alexander,Ichiishi, Eiichiro,Tokuda, Harukuni,Lee, Kuo-Hsiung,Zhu, Hao
, p. 631 - 646 (2014/07/07)
Compared to the current knowledge on cancer chemotherapeutic agents, only limited information is available on the ability of organic compounds, such as drugs and/or natural products, to prevent or delay the onset of cancer. In order to evaluate chemical chemopreventive potentials and design novel chemopreventive agents with low to no toxicity, we developed predictive computational models for chemopreventive agents in this study. First, we curated a database containing over 400 organic compounds with known chemoprevention activities. Based on this database, various random forest and support vector machine binary classifiers were developed. All of the resulting models were validated by cross validation procedures. Then, the validated models were applied to virtually screen a chemical library containing around 23,000 natural products and derivatives. We selected a list of 148 novel chemopreventive compounds based on the consensus prediction of all validated models. We further analyzed the predicted active compounds by their ease of organic synthesis. Finally, 18 compounds were synthesized and experimentally validated for their chemopreventive activity. The experimental validation results paralleled the cross validation results, demonstrating the utility of the developed models. The predictive models developed in this study can be applied to virtually screen other chemical libraries to identify novel lead compounds for the chemoprevention of cancers.
1H and 13C NMR spectral assignments of 2′-hydroxychalcones
Yong, Yeonjoong,Ahn, Seunghyun,Hwang, Doseok,Yoon, Hyuk,Jo, Geunhyeong,Kim, Young Hwa,Kim, Sang Ho,Koh, Dongsoo,Lim, Yoongho
, p. 364 - 370 (2013/07/28)
Chalcones are of interest to medicinal chemists because their structures can be easily modified with various functional groups. The syntheses and biological activities of chalcones from natural sources are well known. In this study, 24 2′-hydroxychalcones bearing methoxy substituents were synthesized, among which five are new. The NMR data for all synthesized chalcones are described for the first time. The complete assignments of the 1H and 13C NMR data can be used for the identification of newly discovered and widely isolated, synthesized chalcones. Copyright
