In silico study: Assessment of the inhibition of cyclo-oxygenase 2 by ibuprofen by validating molecular docking and cardiovascular effects reported during the COVID 19 pandemic

Hamza Nadjib Merad-boudia, Majda Dali-Sahi, B. Guermouche, Nouria Dennoun-Medjati
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Abstract

Introduction The Covid 19 pandemic has put the cardiovascular risk incurred when using nonsteroidal anti-inflammatory drugs at the heart of the discussion. Based on the information currently available, WHO does not recommend the use of ibuprofen. the objective is to evaluate the inhibition of cyclooxygenase 2 by ibuprofen by validating molecular docking. Method The crystallographic structure of ibuprofen bound to cyclooxygenase-2 was obtained from the Protein Data Bank (PDB) at a resolution <3.00 Å. The receiver was visualized using Discovery Studio Visualizer version 2.5.5. It was efficiently prepared using AutoDock / Vina software. The 3D structure of Ligand (Ibuprofen) was downloaded from the Drugbak database (https://www.drugbank.ca/): Accession number DB01050 Results Molecular docking was chosen as the first-line discrimination of the ibuprofen-COX2 intercation for the in silico study of putative competitors. The complex formed by Ibuprofen-COX 2 from the experimental model gives a docking score (Affinity: -7.3 (kcal / mol) with a mean square deviation of (RMSD = 23.884). Conclusion The evaluation of the inhibition of cyclo-oxygenase 2 by ibuprofen was validated by molecular docking. Cardiovascular effects already reported in patients treated with traditional non-steroidal antiinflammatory drugs and coxibs have been observed in patients with COVID 19. Molecular docking becomes an essential step in drug discovery to explore other drug targets
计算机研究:通过验证COVID - 19大流行期间报道的分子对接和心血管效应,评估布洛芬对环加氧酶2的抑制作用
2019冠状病毒病大流行使使用非甾体类抗炎药时产生的心血管风险成为讨论的核心。根据目前可获得的信息,世卫组织不建议使用布洛芬。目的是通过验证分子对接来评估布洛芬对环加氧酶2的抑制作用。方法从蛋白质数据库(Protein Data Bank, PDB)获取布洛芬与环氧化酶-2结合的晶体结构,分辨率<3.00 Å。使用Discovery Studio Visualizer 2.5.5版本对接收者进行可视化。使用AutoDock / Vina软件高效制备。从Drugbak数据库(https://www.drugbank.ca/):登录号DB01050)下载配体(Ibuprofen)的三维结构。结果选择分子对接作为Ibuprofen - cox2相互作用的一线判别方法,用于对可能的竞争对手进行计算机研究。实验模型得到的Ibuprofen-COX 2配合物的对接评分(Affinity: -7.3 (kcal / mol)),均方根偏差(RMSD = 23.884)。结论通过分子对接验证了布洛芬对环加氧酶2的抑制作用。在COVID - 19患者中已经报道了使用传统非甾体抗炎药和coxibs治疗的患者的心血管效应。分子对接成为药物发现探索其他药物靶点的重要步骤
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