Exploration of Potential Ewing Sarcoma Drugs from FDA-Approved Pharmaceuticals through Computational Drug Repositioning, Pharmacogenomics, Molecular Docking, and MD Simulation Studies.
Exploration of Potential Ewing Sarcoma Drugs from FDA-Approved Pharmaceuticals through Computational Drug Repositioning, Pharmacogenomics, Molecular Docking, and MD Simulation Studies.
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通过计算药物重新定位，药物基因组学，分子对接和MD仿真研究对来自FDA批准的药物的潜在EWING肉瘤药物的探索。
DOI：
10.1021/acsomega.2c00518
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发表时间：
2022-06-14
期刊：
影响因子：
4.1
通讯作者：
Kloczkowski, Andrzej
中科院分区：
文献类型：
--
作者：
Hassan, Mubashir;Yasir, Muhammad;Shahzadi, Saba;Kloczkowski, Andrzej
新药开发是一个耗时的过程，成本相对较高。为了克服这个问题，计算药物重新定位方法被用来预测可能的治疗支架对不同的疾病。在目前的研究中，采用计算药物重新定位方法从FDA批准的抗尤文肉瘤药物库中提取有希望的药物。通过分子对接，确定了筛选药物在尤文肉瘤蛋白（EWS）活性区的结合模式和构象行为。此外，药物基因组学分析，以检查可能的协会所选择的药物与尤文肉瘤基因。此外，选定的对接复合物（药物-EWS）的稳定性行为进行了检查的分子动力学模拟。两者合计，阿司咪唑，磺酰脲，和pranlukast表现出的结果与帕唑帕尼，可以作为一种可能的治疗剂在尤文肉瘤的治疗。
Novel drug development is a time-consuming process with relatively high debilitating costs. To overcome this problem, computational drug repositioning approaches are being used to predict the possible therapeutic scaffolds against different diseases. In the current study, computational drug repositioning approaches were employed to fetch the promising drugs from the pool of FDA-approved drugs against Ewing sarcoma. The binding interaction patterns and conformational behaviors of screened drugs within the active region of Ewing sarcoma protein (EWS) were confirmed through molecular docking profiles. Furthermore, pharmacogenomics analysis was employed to check the possible associations of selected drugs with Ewing sarcoma genes. Moreover, the stability behavior of selected docked complexes (drugs-EWS) was checked by molecular dynamics simulations. Taken together, astemizole, sulfinpyrazone, and pranlukast exhibited a result comparable to pazopanib and can be used as a possible therapeutic agent in the treatment of Ewing sarcoma.
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影响因子：
3.7
作者：
Li Y;Fu L;Wong AM;Fan YH;Li MX;Bei JX;Jia WH;Zeng YX;Chan D;Cheung KM;Sham P;Chua D;Guan XY;Song YQ
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影响因子：
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通讯作者：
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影响因子：
2.4
作者：
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通讯作者：
Distl, O.