克里米亚-刚果出血热病毒巴格达-12株核蛋白与美国食品药品监督管理局批准药物的分子对接及动力学模拟分析
Molecular docking and dynamics simulation analysis of nucleoprotein from the Crimea-Congo hemorrhagic fever virus strain Baghdad-12 with FDA approved drugs.
作者信息
Hashim Ahmed Fadhil, Odhar Hasanain Abdulhameed, Ahjel Salam Waheed
机构信息
Department of pharmacy, Al-Zahrawi University College, Karbala, Iraq.
出版信息
Bioinformation. 2022 May 31;18(5):442-449. doi: 10.6026/97320630018442. eCollection 2022.
Abstract
Crimea-Congo hemorrhagic fever virus is considered a potential public health threat due to the high case fatality ratio of the disease hemorrhagic phase and absence of approved vaccines or antiviral agents. Therefore, it is of interest to screen FDA approved drugs against the nucleoprotein crystal of Crimea-Congo hemorrhagic fever virus strain Baghdad-12 by using molecular docking and dynamics simulation. Hence, we report that the beta receptor blocker Nebivolol and the antihistamine Loratadine may bind to RNA binding region on nucleoprotein for further consideration in drug design and development.
摘要
克里米亚-刚果出血热病毒被认为是一种潜在的公共卫生威胁，因为该疾病出血期的病死率很高，且缺乏经批准的疫苗或抗病毒药物。因此，利用分子对接和动力学模拟筛选美国食品药品监督管理局（FDA）批准的针对克里米亚-刚果出血热病毒巴格达-12株核蛋白晶体的药物具有重要意义。因此，我们报告β受体阻滞剂奈必洛尔和抗组胺药氯雷他定可能与核蛋白上的RNA结合区域结合，以供在药物设计和开发中进一步考虑。
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