Development of Collaborative Multidisciplinary Experimental-Computational Approach for Design, Synthesis and Characterization of Novel Compounds with Potential Biological Activitie

开发具有潜在生物活性的新型化合物的设计、合成和表征的协作多学科实验计算方法

• 批准号: 0734645
• 负责人: Jerzy Leszczynski
• 金额: $ 100.57万
• 依托单位: Jackson State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-10-01 至 2011-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0734645&HistoricalAwards=false
• 关键词: Development; Collaborative; Multidisciplinary; Experimental; Computational

This HBCU-RISE project will focus on the synthesis of the anti neoplastic and antibiotic natural products, 11-deoxyfistularin-3 and psammaplysin A, which contain spiroisoxazoline and spiro-isoxazoline moieties, respectively, as the central ring core. The research will incorporate aqueous asymmetric Lewis acid promoted 1,3-dipolar cycloaddition reactions, and oxonium ion mediated cyclizations as the featured synthetic methodologies for the construction of the aforementioned natural products. Jackson State University's synthetic organic and computational chemistry groups will also work together to understand the mechanistic details of the aqueous achiral and asymmetric Lewis acid promoted reactions in order to increase isolated yields and asymmetric induction through designing better Lewis acids and asymmetric ligands. This proposal will broaden the participation of African-American students and increase number of the African-American Ph.D.s in the rapidly developing field of molecular modeling, which links computational chemistry, molecular biology, biophysics, solid state physics, materials science, and molecular graphics.

这项HBCU-RISE项目将专注于合成抗肿瘤和抗生素的天然产物11-脱氧瘘菌素-3和沙打菌素A，它们分别含有螺异恶唑啉和螺异恶唑啉部分作为中心环核。这项研究将把水相不对称路易斯酸促进的1，3-偶极环加成反应和氧离子介导的环合反应作为上述天然产物的特色合成方法。杰克逊州立大学的合成有机化学和计算化学小组还将共同努力，了解水中非手性和不对称Lewis酸促进反应的机理细节，以便通过设计更好的Lewis酸和不对称配体来增加分离产率和不对称诱导。这项提议将扩大非洲裔美国学生的参与，并增加非洲裔美国人在快速发展的分子建模领域的博士人数，该领域将计算化学、分子生物学、生物物理学、固体物理学、材料科学和分子图形学联系在一起。