Abstract：
Drug discovery, vaccine design, and protein interaction studies are rapidly moving toward the routine use of molecular dynamics simulations (MDS) and related methods. As a result of MDS, it is possible to gain insights into the dynamics and function of identified drug targets, antibody-antigen interactions, potential vaccine candidates, intrinsically disordered proteins, and essential proteins. The MDS appears to be used in all possible ways in combating diseases such as cancer, however, it has not been well documented as to how effectively it is applied to infectious diseases such as Leishmaniasis. As a result, this review aims to survey the application of MDS in combating leishmaniasis. We have systematically collected articles that illustrate the implementation of MDS in drug discovery, vaccine development, and structural studies related to Leishmaniasis. Of all the articles reviewed, we identified that only a limited number of studies focused on the development of vaccines against Leishmaniasis through MDS. Also, the PCA and FEL studies were not carried out in most of the studies. These two were globally accepted utilities to understand the conformational changes and hence it is recommended that this analysis should be taken up in similar approaches in the future.
摘要：
药物发现,疫苗设计，和蛋白质相互作用的研究正在迅速走向分子动力学模拟（MDS）和相关方法的常规使用。由于MDS，可以深入了解已确定的药物靶标的动力学和功能，抗体-抗原相互作用，潜在的候选疫苗，内在无序的蛋白质，和必需的蛋白质。MDS似乎以各种可能的方式用于对抗癌症等疾病，然而,关于如何有效地将其应用于诸如利什曼病之类的传染病，尚无充分的文献记载。因此,本系统综述旨在调查MDS在防治利什曼病中的应用。我们已经系统地收集了说明MDS在药物发现中的实施的文章，疫苗开发,以及与利什曼病有关的结构研究。在所有审查的文章中，我们发现,只有有限数量的研究集中在通过MDS开发针对利什曼病的疫苗上.此外，大部分研究未进行PCA和FEL研究.这两个是全球公认的实用程序，以了解构象变化，因此建议将来以类似的方法进行这种分析。
