SERCA INHIBITION BY HYDROQUINONE DERIVATIVES

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 肌酸/内质网钙-ATPase抑制剂(SERCA)是研究该酶在生理过程中作用的有价值的研究工具，也有可能被开发成新的抗癌药物。将合成一系列2，5-二取代对苯二酚，并将通过生物测试来评估它们抑制SERCA的能力。基于这些结果，结构-活性关系建模和配基对接等计算技术将被用于开发能够预测尚未测试的对苯二酚化合物的活性的模型。在这些模型的帮助下，化合物文库将被虚拟地筛选出新的SERCA抑制剂，然后将被获得并在生物检测中进行测试。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Inhibitors of the enzyme sarco/endoplasmic reticulum Ca2+-ATPase (SERCA) are valuable research tools for the study of the enzyme's role in physiological processes and they also have the potential of being developed into new anti-cancer agents. A series of 2,5-disubstitued hydroquinones will be synthesized and their ability to inhibit SERCA will be assessed in bioassays. Based on the results, computational techniques such as structure-activity relationship modeling and ligand docking will be used to develop models capable of predicting the activities of yet untested, hydroquinone-based compounds. With the aid of these models, compound libraries will be screened virtually for novel SERCA inhibitors that then will be obtained and tested in bioassays.