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.

这个HBCU-RISE项目将重点放在抗肿瘤和抗生素天然产物的合成上，即11-脱氧依氧基蛋白-3和PSAMMAPLYSIN A，该产品分别包含螺旋藻和螺旋藻偶氮唑啉基部分，作为中央环芯。这项研究将结合水溶液液酸，促进了1,3-二极化的环加成反应，而氧化离子介导的环循环作为用于构建上述天然产物的特征合成方法。杰克逊州立大学的合成有机和计算化学组还将共同努力，以了解水性和不对称的路易斯酸水的机械细节，促进了反应，以增加分离的产量和不对称诱导，通过设计更好的刘易斯酸和不对称配体。该提案将扩大非裔美国学生的参与，并增加非裔美国人博士学位的数量，该博士在迅速发展的分子建模领域，这将计算化学，分子生物学，生物物理学，固态物理学，材料科学和分子图形联系起来。