摘要
这篇综述总结了最常用的搜索和设计药物的方法,这或许能有助于跟上病原体对抗生素的耐药性上升的步伐。由于耐药性而导致的许多抗菌药物效力减少的速率快于新型药物的开发,因此这成为了一个世界性的公共健康危害。在科学界中,一般利用电脑模拟的方法来探究化合物与靶受体之间的相互作用,而迫切地找到新型药物是最首要的任务。通过这种方法,计算机进行分子模拟从而对一些小分子(设计或从数据库中检索)进行测试,探究其疗效。也就是说,配位-蛋白复合物的构建和评估都可以通过虚拟筛选(VS),分子动力学(MD),对接模拟结合来自于这些分子的物理,化学和药理特性的数据来完成。此外,应用定量构效关系(QSAR),多目标定量构效关系(mt-QSAR),和多任务的定量结构-生物效应(mtk-QSBER)的应用可以通过主要成分分析和系统工作流程来提升。这些类型的研究有助于选择一组有前途的分子具有高效力和选择性,以及低的毒性,从而使在体外和体内(动物模型)中的测试更有效。以前,源于受体和受体-配体相互作用的知识我们获得了一些非常有用的化合物和有效的药物,那么现在,毫无疑问通过一些电脑模拟工具的使用可以引领我们在前期临床研究和临床试验中更加快速的验证新的潜在药物。
关键词: Antimicrobial agents
Current Medicinal Chemistry
Title:In Silico Studies Most Employed in the Discovery of New Antimicrobial Agents
Volume: 23 Issue: 29
Author(s): F. Tamay-Cach, M. L. Villa-Tanaca, J. G. Trujillo-Ferrara, D. Alemán-González-Duhart, J. C. Quintana-Pérez and I. A. González-Ramírez, J. Correa-Basurto
Affiliation:
关键词: Antimicrobial agents
摘要: The present review summarizes the methods most used in drug search and design, which may help to keep pace with the growing antibiotic resistance among pathogens. The rate of reduction in the effectiveness of many antimicrobial medications, caused by this resistance, is faster than new drug development, thereby creating a worldwide public health threat. Among the scientific community, the urgency of finding new drugs is peaking interest in the use of in silico studies to explore the interaction of compounds with target receptors. With this approach, small molecules (designed or retrieved from data bases) are tested with computer-aided molecular simulation to explore their efficacy. That is, ligand-protein complexes are constructed and evaluated via virtual screening (VS), molecular dynamics (MD), and docking simulations with the data from the physical, chemical and pharmacological properties of such molecules. Additionally, the application of quantitative structure-activity relationship (QSAR), multi-target quantitative structure-activity relationship (mt- QSAR), and multi-tasking quantitative structure-biological effect (mtk-QSBER) can be enhanced by principal component analysis and systematic workflows. These types of studies aid in selecting a group of promising molecules with high potency and selectivity as well as low toxicity, thus making in vitro and in vivo (animal model) testing more efficient. Since knowledge of the receptor topography and receptor-ligand interactions has yielded promising compounds and effective drugs, there is now no doubt that the use of in silico tools can lead to more rapid validation of new potential drugs for preclinical studies and clinical trials.
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F. Tamay-Cach, M. L. Villa-Tanaca, J. G. Trujillo-Ferrara, D. Alemán-González-Duhart, J. C. Quintana-Pérez and I. A. González-Ramírez, J. Correa-Basurto , In Silico Studies Most Employed in the Discovery of New Antimicrobial Agents, Current Medicinal Chemistry 2016; 23 (29) . https://dx.doi.org/10.2174/0929867323666160210141912
DOI https://dx.doi.org/10.2174/0929867323666160210141912 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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