MOLECULAR MODELLING AND DRUG DESIGN BY COMPUTER

计算机分子建模和药物设计

• 批准号: 3874400
• 负责人: G W MILNE
• 金额: --
• 依托单位: DIVISION OF CANCER TREATMENT
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/3874400
• 关键词: AIDS; RNA directed DNA polymerase; X ray crystallography; chemical information system; chemical models; chemical structure; chemical structure function; computer assisted sequence analysis; computer simulation; drug design /synthesis /production; enzyme inhibitors; enzyme mechanism; enzyme structure; human immunodeficiency virus 1; model design /development; peptidases; protease inhibitor; protein kinase C; protein tyrosine kinase; reverse transcriptase inhibitors; virus protein

Molecular modeling has been applied to a variety of problems in the LMC concerned with drug design and inhibition of binding of molecules to receptors. Protein Kinase C. The role of diacyl glycerols as competitive inhibitors of phorbol for the active site of protein kinase C has been studied. The inhibitory effectiveness of such analogs as a function of their molecular shape can now be predicted fairly reliably. Reverse Transcriptase Inhibitors. Modeling of nucleosides which inhibit reverse transcriptase has led to a definition of the molecular requirements for such inhibition. Three-Dimensional Database. Use of the FCRF CRAY to develop this database has been abandoned and methods for accomplishing this work on a super mini- computer at NIH are under development. Tyrosine Kinase. An extensive quantitative structure-activity relationship study of potential tyrosine kinase inhibitors has been completed.

分子模拟已被应用于LMC中的各种问题 与药物设计和抑制分子与 受体。 蛋白激酶C二酰基甘油作为竞争性抑制剂的作用 研究了佛波醇作为蛋白激酶C的活性位点。的 这类类似物抑制效力随其分子 现在可以相当可靠地预测形状。 逆转录酶抑制剂。核苷抑制剂的建模 逆转录酶导致了分子需求的定义 对于这种抑制。 三维数据库。使用FCRF CRAY开发该数据库 已经被放弃，在超级迷你上完成这项工作的方法- NIH的计算机正在开发中。 酪氨酸激酶。广泛的定量构效关系 潜在的酪氨酸激酶抑制剂的研究已经完成。