目的通过构建辅酶Q-细胞色素C还原酶结合蛋白(UQCRB)小分子抑制剂的药效团模型,对相似的氧化苦参碱化合物库进行虚拟筛选,寻找出UQCRB小分子抑制剂,为抗肿瘤药物的筛选奠定基础。方法使用Discovery Studio 2.5软件进行药效团模型的构建...目的通过构建辅酶Q-细胞色素C还原酶结合蛋白(UQCRB)小分子抑制剂的药效团模型,对相似的氧化苦参碱化合物库进行虚拟筛选,寻找出UQCRB小分子抑制剂,为抗肿瘤药物的筛选奠定基础。方法使用Discovery Studio 2.5软件进行药效团模型的构建。首先使用具有活性预测能力的Hypogen算法构建出UQCRB小分子抑制剂药效团模型,再运用Ligand Profiler模块验证药效团模型,应用筛选出来的最佳药效团模型对氧化苦参碱相似化合物数据库进行虚拟筛选,再进行分子对接验证以及ADMET预测。结果应用Hypogen算法成功构建了具有最佳的活性和非活性分子识别能力的药效团模型,并筛选出了9个具有潜在活性的氧化苦参碱相似化合物。结论本研究为发现UQCRB小分子抑制剂提供了新思路。展开更多
Rotary bending fatigue tests were carried out using smooth specimens of a medium-carbon steel with two different grain sizes.The process of early crack development was observed by the replica method,and the effects of...Rotary bending fatigue tests were carried out using smooth specimens of a medium-carbon steel with two different grain sizes.The process of early crack development was observed by the replica method,and the effects of grain size and microstructure on short crack development were studied.It was shown that the initiation process of fatigue cracks is that the damaged region is intensified gradually,and the growth of short cracks relates to the coalescence of cracks.The grain size and microstructure have a great influence upon the initiation and growth of short cracks.A reasonable definition was given in relation to short fatigue crack initiation and propagation.展开更多
Rotary bending fatigue tests were carried out by using smoothspecimens of medium car- bon steel with two ferrite grain sizes. Inorder to clarify the physical background of the scatter in fa- tiguebehavior, the statist...Rotary bending fatigue tests were carried out by using smoothspecimens of medium car- bon steel with two ferrite grain sizes. Inorder to clarify the physical background of the scatter in fa- tiguebehavior, the statistical characteristics of the initiation andgrowth of short fatigue crack were in- vestigated. Results show thatthe short crack initiation and growth life distribution can beexpressed by two-or three-parameter Weibull distribution. The Weibulldistribution of the mixed type is well fitted to the crack lengthdistribution for both steels. The knee values of Weibull plots arerelated to the grain size.展开更多
文摘目的通过构建辅酶Q-细胞色素C还原酶结合蛋白(UQCRB)小分子抑制剂的药效团模型,对相似的氧化苦参碱化合物库进行虚拟筛选,寻找出UQCRB小分子抑制剂,为抗肿瘤药物的筛选奠定基础。方法使用Discovery Studio 2.5软件进行药效团模型的构建。首先使用具有活性预测能力的Hypogen算法构建出UQCRB小分子抑制剂药效团模型,再运用Ligand Profiler模块验证药效团模型,应用筛选出来的最佳药效团模型对氧化苦参碱相似化合物数据库进行虚拟筛选,再进行分子对接验证以及ADMET预测。结果应用Hypogen算法成功构建了具有最佳的活性和非活性分子识别能力的药效团模型,并筛选出了9个具有潜在活性的氧化苦参碱相似化合物。结论本研究为发现UQCRB小分子抑制剂提供了新思路。
文摘Rotary bending fatigue tests were carried out using smooth specimens of a medium-carbon steel with two different grain sizes.The process of early crack development was observed by the replica method,and the effects of grain size and microstructure on short crack development were studied.It was shown that the initiation process of fatigue cracks is that the damaged region is intensified gradually,and the growth of short cracks relates to the coalescence of cracks.The grain size and microstructure have a great influence upon the initiation and growth of short cracks.A reasonable definition was given in relation to short fatigue crack initiation and propagation.
文摘Rotary bending fatigue tests were carried out by using smoothspecimens of medium car- bon steel with two ferrite grain sizes. Inorder to clarify the physical background of the scatter in fa- tiguebehavior, the statistical characteristics of the initiation andgrowth of short fatigue crack were in- vestigated. Results show thatthe short crack initiation and growth life distribution can beexpressed by two-or three-parameter Weibull distribution. The Weibulldistribution of the mixed type is well fitted to the crack lengthdistribution for both steels. The knee values of Weibull plots arerelated to the grain size.