论文标题
从牛至地中海物种对Zika NS2B-NS3蛋白酶的类黄酮的鉴定和分子动态模拟
Identification and Molecular Dynamic Simulation of Flavonoids from Mediterranean species of Oregano against the Zika NS2B-NS3 Protease
论文作者
论文摘要
寨卡病毒是一种新兴的传染病，引起了严重的并发症，例如婴儿小头畸形，成年人的吉兰·巴雷综合症。没有许可的疫苗接种或批准的药物来治疗ZIKV感染。因此，正在进行广泛的研究以找到可以有效用作治疗ZIKV感染的治疗分子的化合物。牛至是一种通常在地中海地区发现的草药，主要用于烹饪目的。 Origanum物种的成员是各种生物活性化合物的仓库，这一事实使我们有一个可靠的理由研究以治疗目的从中提取的化合物。在这项研究中，使用swissadme和使用Autodock Vina 4.0的分子码头从PubChem数据库中检索了20种在地中海地区的原始物种中发现了20种类黄酮。由于它在宿主内的病毒复制和免疫逃避中的作用而对NS2B NS3蛋白酶进行了针对NS2B NS3蛋白酶的作用。使用Desmond Schrodinger在100 ns进行最佳命中化合物进行MD模拟，以分析该分子的稳定性。我们观察到Cirsiliol是针对NS2B NS3复合物的最佳命中化合物，其结合亲和力为-8.5 kcal每摩尔。在MD模拟过程中，它还显示出良好的稳定性。我们建议将Cirsiliol用于体外和体内研究，以进一步研究有关Zika病毒的进一步研究。
The Zika virus, is an emerging infectious disease causing severe complications such as microcephaly in infants and Guillain Barre syndrome in adults. There is no licensed vaccination or approved medicine to treat ZIKV infection. Therefore, extensive research is being carried out to find compounds that can be used effectively as therapeutic molecules to treat ZIKV infection. Oregano, a commonly found herb in the Mediterranean region, has been used predominantly for culinary purposes. The fact that the members of the Origanum species are a storehouse of various bioactive compounds gives us a solid reason to study compounds extracted from it for therapeutic purposes. In this study, were retrieved 20 Flavonoids found in various Origanum species belonging to the Mediterranean region from the PubChem database and pharmacological analysis using SwissADME and Molecular docking using AutoDock Vina 4.0. were carried out against the NS2B NS3 protease since it serves as an effective drug target owing to its role in viral replication and immune evasion within the host. The best hit compounds were subjected to MD simulation at 100 ns using Desmond Schrodinger to analyze the molecule's stability. We observed Cirsiliol as the best hit compound against the NS2B NS3 complex with a binding affinity of -8.5 kcal per mol. It also showed good stability during MD simulation. We recommend the use of Cirsiliol for in vitro and in vivo studies for further investigation concerning the ZIKA virus.
