• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>International Conference on Bioinformatics and Computational Biology >In silico library design, screening and MD simulation of COX-2 inhibitors for anticancer activity
【24h】

In silico library design, screening and MD simulation of COX-2 inhibitors for anticancer activity

机译：在硅图书馆设计，筛选和MD模拟抗癌活动的COX-2抑制剂

获取原文
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Health problems are increasing worldwide pertaining to cancer modalities. Cyclooxygenase enzyme is known to be involved in cancer biology, neurological disorders, cardiovascular and other diseases. It has been a promising target for developing novel anti-inflammatory drugs in breast cancer treatment. Hence, a computer-aided drug design strategy was applied to identify potent inhibitors of the COX-2 receptor. For this purpose, 12084 ligands from different databases to be tested based on similarity search criteria and were docked against our target protein COX-2 retrieved from the protein data bank. The high-throughput virtual screening protocol was performed and examined the compounds for its binding free energies. Eleven compounds were found out with better binding affinity by virtual screening results and showed interaction with the protein at the known active site. The selected compounds filtered through the Lipinski's rule of five. The physicochemical properties and bioactivity scores were calculated. Molecular docking calculations, MD simulations, ADMET properties, and protein-ligand interaction were analyzed to determine the suitability of each ligand. Overall, the results from our study suggest that compound ZINC000039428234 could be a potent inhibitor for the COX-2 protein of breast cancer. We look forward to this result is of the enormous key in designing a potential drug candidate for breast cancer.
机译：健康问题在全球范围内增加到癌症方式。已知环加氧酶酶参与癌症生物学，神经障碍，心血管和其他疾病。这是在乳腺癌治疗中发展新型抗炎药的有希望的目标。因此，应用了一种计算机辅助药物设计策略来鉴定COX-2受体的有效抑制剂。为此目的，来自不同数据库的12084个配体基于相似性搜索标准进行测试，并且对停靠在从蛋白质数据库中检索的目标蛋白质COX-2。进行高通量虚拟筛选方案，并检查其具有粘合剂的化合物。通过虚拟筛选结果发现具有更好的结合亲和力的11种化合物，并显示出与已知活性位点的蛋白质相互作用。所选择的化合物通过Lipinski的五个规则过滤。计算物理化学性质和生物活性评分。分析分子对接计算，分析MD模拟，探服额外性和蛋白质 - 配体相互作用以确定每个配体的适用性。总体而言，我们研究的结果表明，化合物锌1000039428234可以是乳腺癌COX-2蛋白的有效抑制剂。我们期待这一结果是设计潜在药物患者患者乳腺癌的巨大关键。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号