STRUCTURAL STUDIES OF NOVEL ENZYME TARGETS FOR DRUG DESIGN

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目及 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 我们集中在嘧啶和嘌呤生物合成途径中的几种酶作为抗生素药物发现的潜在酶靶点。这些目标的晶体结构将使在计算机化合物库对接和分子动力学研究，以确定新的抑制剂。结合化合物库的高通量筛选，晶体结构将识别关键相互作用，以进一步实现潜在先导化合物的化学修饰。

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. We have focused on several enzymes in the pyrimidine and purine biosynthesis pathway as potential enzyme targets for antibiotic drug discovery. The crystal structures of these targets will enable in silico compound library docking and molecular dynamics studies to identify novel inhibitors. Coupled with high-throughput screening of compound libraries, the crystal structures will identify key interactions to further enable chemical modification of potential lead compounds.