...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of King Saud University >In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds
【24h】

In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds

机译：某些恶二唑衍生物作为抗糖尿病化合物的计算机模拟研究

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

摘要

An in-silico study was performed to investigate the anti-diabetic activities of 27 Oxadiazoles derivatives. The anti-diabetic compounds were optimized using Density Functional Theory (DFT) method utilizing B3LYP version with 6-31G?basis set. Genetic Function Algorithm (GFA) was used to build four models. Model 1 was chosen as the best model, assessed and found to be statistically significant with LOF?=?0.030552, R2?=?0.9681, R2adj?=?0.9567, Q2CV?=?0.9364 and R2pred?=?0.6969. The results of the molecular docking studies revealed that ligand 10, 13 and 15 have the highest docking scores of ?9.9?kcal/mol among the co-ligands. This study has shown that the docking scores generated were in good agreement with the work reported by other researchers. The results of this study give room for designing new anti-diabetic compounds with better inhibitory activity against α-glucosidase, an enzyme that catalyzes the hydrolysis of carbohydrate to produce excess glucose.
机译：进行了计算机模拟研究以研究27种恶二唑衍生物的抗糖尿病活性。抗糖尿病化合物通过使用B3LYP版本和6-31G？基组的密度泛函理论（DFT）方法进行优化。遗传函数算法（GFA）用于构建四个模型。选择模型1作为最佳模型，经评估并发现在LOF≥0.030552，R2≥0.9681，R2adj≥0.9567，Q2CV≥0.9364和R2pred≥0.6969时具有统计学显着性。分子对接研究的结果表明，在共配体中，配体10、13和15的对接得分最高，约为9.9kkcal / mol。这项研究表明，产生的对接分数与其他研究人员报告的工作吻合良好。这项研究的结果为设计新的抗糖尿病化合物提供了空间，该化合物对α-葡萄糖苷酶具有更好的抑制活性，α-葡萄糖苷酶是一种催化碳水化合物水解产生过量葡萄糖的酶。

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