Laboratório de Modelagem Computacional - LaModel, Instituto de Ciências Exatas - ICEx, Universidade Federal de Alfenas - UNIFAL-MG, Alfenas, Minas Gerais, Brazil.
Facultad de Psicología, Universidad Nacional Autónoma de México, Distrito Federal, México.
J Biomol Struct Dyn. 2020 Jul;38(11):3225-3234. doi: 10.1080/07391102.2019.1655480. Epub 2019 Aug 22.
Nipah virus is a pathogen considered highly infectious, and its lethality can cause between 40% and 70% of deaths in those infected. At present, no effective treatment is available which results in an imperative need to explore new approaches to the search for drugs. Through virtual screening techniques, docking and molecular dynamics, 183 ligands were evaluated against the Nipah virus glycoprotein (NiV-G), involved throughout the process of virus entry to the host cell, resulting in a good target for blocking the infection. Of the 183 drugs computationally screened, three of them (MMV020537, MMV688888 and MMV019838) were found to be potential inhibitors of NiV-G. Their calculated dissociation constants were 0.03 nM, 2.18 nM and 31.61 nM, respectively. Molecular dynamics studies confirm their stability binding modes in the active site of the protein. These potential inhibitors can be used later as leads for the development of new drugs that allow effective treatment of the disease.Communicated by Ramaswamy H. Sarma.
寨卡病毒是一种被认为具有高度传染性的病原体，其致死率可导致感染人群 40%至 70%的死亡。目前，尚无有效的治疗方法，因此迫切需要探索新的药物研究方法。通过虚拟筛选技术、对接和分子动力学，对 183 种配体进行了评估，这些配体针对参与病毒进入宿主细胞全过程的寨卡病毒糖蛋白（NiV-G），这是一个阻止感染的良好靶点。在计算筛选的 183 种药物中，有三种（MMV020537、MMV688888 和 MMV019838）被发现是 NiV-G 的潜在抑制剂。它们的计算解离常数分别为 0.03 nM、2.18 nM 和 31.61 nM。分子动力学研究证实了它们在蛋白质活性部位的稳定结合模式。这些潜在的抑制剂可以作为开发新药物的先导化合物，从而有效治疗该疾病。Ramaswamy H. Sarma 通讯。
