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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Screening of inhibitors as potential remedial against Ebolavirus infection: pharmacophore-based approach
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Screening of inhibitors as potential remedial against Ebolavirus infection: pharmacophore-based approach

机译：抑制剂的筛选为艾博拉乌病毒感染的潜在补救措施：基于Pharmacophore的方法

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Ebola virus disease (EVD) has been recognized as a major threat for humans and primates. Till now, therapeutic solution is a challenging for the treatment of Ebola virus disease. Therefore, new, novel with suitable effective antiviral drug against EVD is essential. In the present study pharmacophore modeling, 3DQSAR, molecular docking, DFT and molecular dynamic simulations were used to identify the new, novel with suitable effective potential inhibitors against Ebola virus through the computational methods. From the pharmacophore PHASE modeling, the best five hypothesis pharmacophore features such as three hydrogen bond acceptor, one positive ion and one aromatic ring are taken to study the 3D-QSAR structural model. The designed with correlation co-efficient is found to be R2 = 0.92 and the excellent predictive power with correlation co- efficient is found to be Q2 = 0.82. The 3D-QSAR model is used to study the virtual screening against the chemical libraries compounds (NCI, ZINC, Asinex, LifeChemical, ChemBridge, MayBridge, Enamine and specs) to identify the novel scaffolds. The best binding free energy (39.368769 kcal/mol) and the best docking score (12.419 kcal/mol) for NCI database are obtained from molecular docking and MM-GBSA respectively. The good electronic features of ligands are observed from DFT analysis. Finally, molecular dynamics simulations revealed the stability of ligand protein complexes ranging from 1 nm to 1.5 nm. We anticipated that, this ligand protein complex could be supportive to improve the potent inhibitor against the Ebola viral treatment. Communicated by Ramaswamy H. Sarma.
机译：埃博拉病毒病（EVD）已被认为是人类和灵长类动物的主要威胁。到目前为止，治疗方案是治疗埃博拉病毒疾病的一个挑战。因此，研制新的、新型的、具有合适疗效的抗EVD抗病毒药物至关重要。在本研究中，药效团建模、3DQSAR、分子对接、DFT和分子动力学模拟被用于通过计算方法识别新的、具有合适的有效潜在埃博拉病毒抑制剂。从药效团相模型出发，选取三个氢键受体、一个正离子和一个芳环等最佳五个假设药效团特征来研究3D-QSAR结构模型。采用相关系数设计的预测模型R2=0.92，采用相关系数设计的预测模型Q2=0.82。3D-QSAR模型用于研究针对化学库化合物（NCI、锌、Asinex、LifeChemical、ChemBridge、MayBridge、Enamine和specs）的虚拟筛选，以识别新型支架。NCI数据库的最佳结合自由能（39.368769 kcal/mol）和最佳对接分数（12.419 kcal/mol）分别来自分子对接和MM-GBSA。通过DFT分析观察到配体具有良好的电子特性。最后，分子动力学模拟显示配体-蛋白质复合物的稳定性在1nm到1.5nm之间。我们预计，这种配体-蛋白质复合物可能有助于改善对抗埃博拉病毒治疗的有效抑制剂。由拉玛斯瓦米·H·萨尔玛传达。

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