Department of Chemistry, Islamia College University, Peshawar, Pakistan.
State Key Laboratory of Microbial Metabolism, Department of Bioinformatics and Biostatistics, National Experimental Teaching Center for Life Sciences and Biotechnology, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, China.
J Biomol Struct Dyn. 2021 May;39(8):3004-3011. doi: 10.1080/07391102.2020.1759453. Epub 2020 May 6.
Zika virus is part of the flaviviruses that spread through the Aedes mosquito species and causes neurological infectious diseases. The non-structural protein 1 (NS1) is an essential enzyme that is involved in the replication of Zika virus. In this study, the newly isolated flavonoid analogs were docked against the NS1 protein. Most of the compounds showed strong interactions with favorable binding energies in the active site of NS1. One of the suitable docked ligand-protein complexes was simulated along with the apo form of the enzyme for 100 ns. The simulation results validated the docking data. The molecular dynamics simulation analysis comprising of root mean square deviation and fluctuation, the radius of gyration, hydrogen bonding, potential energy, principle component analysis, and MM/PBSA revealed about the stability of the apo and complex systems. These flavonoids analogs can inhibit the hexamerization of the NS1 which is necessary for the Zika virus replication.Communicated by Ramaswamy H. Sarma.
Zika 病毒属于黄病毒，通过伊蚊传播，引起神经感染性疾病。非结构蛋白 1（NS1）是一种重要的酶，参与 Zika 病毒的复制。在这项研究中，对新分离的类黄酮类似物进行对接分析，以研究其与 NS1 蛋白的相互作用。大多数化合物在 NS1 的活性部位与有利的结合能表现出强烈的相互作用。对合适的对接配体-蛋白复合物与酶的apo 形式进行了 100ns 的模拟。模拟结果验证了对接数据。对均方根偏差和波动、回转半径、氢键、势能、主成分分析和 MM/PBSA 的分子动力学模拟分析表明，apo 和复合物系统是稳定的。这些类黄酮类似物可以抑制 NS1 的六聚化，这是 Zika 病毒复制所必需的。通讯作者为 Ramaswamy H. Sarma。
