• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>International Journal of Biochemistry, Biophysics & Molecular Biology >Insilico Predictive Model for Anti-Microbial Properties of Ni (II)-Schiff Bases’ Complexes Against iStaphylococcus aureus/i and iCandida albicans/i
【24h】

Insilico Predictive Model for Anti-Microbial Properties of Ni (II)-Schiff Bases’ Complexes Against iStaphylococcus aureus/i and iCandida albicans/i

机译：Ni（II）-席夫碱复合物对金黄色葡萄球菌和白色念珠菌的抗菌性能的计算机预测模型。

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

摘要

The emergence of multi-drug resistant strain of Staphylococcus aureus and Candida albicans has necessitated the exploration and development of newer structural moiety of Nickel-Schiff bases’ complexes as potential drug candidates against the aforementioned pathogens owing to their enormous inhibitory activity against these microbes. In this study, a Quantitative Structure Activity Relationship analysis was performed on some selected complexes by correlating their experimentally validated bioactivities against the pathogenic microbes with the OD, 1D, 2D and 3D descriptors of the molecules through linear regression resulting in the generation of three statistically significant models from which a hexa-parametric model was selected as the most robust model with Rsup2/sup = 0.909, Rsup2/sup adj = 0.890, Qsup2/sup = 0.844, Rsup2/supsubext/sub = 0.609. The optimization model hinted the predominance of the size descriptors (WD. volume and nT6Ring), descriptors of hydrogen bond acceptor ability of the complexes (nHBAcc2 and nHBAcc3) and a descriptor of molecular polarity (Weta 3. polar) in influencing the observed anti-microbial activites of the complexes. The wealth of information in this study could provide a blueprint in the design of novel bioactive complexes that could curb the alarming trend of multi-drug resistant strain of Staphylococcus aureus and Candida albicans.
机译：金黄色葡萄球菌和白色念珠菌的多药耐药菌株的出现，由于其对上述微生物的巨大抑制作用，因此有必要探索和开发镍-席夫碱复合物的新结构部分，作为针对上述病原体的潜在候选药物。在这项研究中，通过线性回归将某些经选择的复合物对病原微生物的实验验证生物活性与分子的OD，1D，2D和3D描述子相关联，从而对某些选择的复合物进行了定量结构活性关系分析，从而产生了三个具有统计学意义的显着性六参数模型被选为最强模型的模型，其中R 2 = 0.909，R 2 adj = 0.890，Q 2 = 0.844，R 2 ext = 0.609。优化模型表明，在影响观察到的抗反式分子方面，尺寸描述符（WD。体积和nT6Ring），配合物氢键受体能力的描述符（nHBAcc2和nHBAcc3）和分子极性（Weta 3.极性）的描述符占主导地位。复合物的微生物活性。这项研究中的大量信息可以为新型生物活性复合物的设计提供蓝图，该复合物可以遏制金黄色葡萄球菌和白色念珠菌的多药耐药菌株的惊人趋势。

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