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首页> 外文期刊>Journal of chemical information and modeling >CoMFA and CoMSIA Studies on l,3-Bis(benzyIidene)-3,4-dihydro-lH-naphthalen-2-one,2,6-Bis(benzyIidene)cyclohexanone,and 3,5-Bis(benzyIidene)-4-piperidone Series of Cytotoxic Compounds
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CoMFA and CoMSIA Studies on l,3-Bis(benzyIidene)-3,4-dihydro-lH-naphthalen-2-one,2,6-Bis(benzyIidene)cyclohexanone,and 3,5-Bis(benzyIidene)-4-piperidone Series of Cytotoxic Compounds

机译：CoMFA和CoMSIA研究1,3-双（苯并亚乙基）-3,4-二氢-1H-萘-2-酮，2,6-双（苯并亚乙基）环己酮和3,5-双（苯并亚乙基）-4-哌啶酮系列细胞毒性化合物

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摘要

A number of l,3-bis(benzylidene)-3,4-dihydro-lH-naphfhalen-2-ones,2,6-bis(benzylidene)cyclohexanones,and 3,5-bis(benzylidene)-4-piperidones possess significant potencies toward L1210,Molt 4/C8,and CEM cell lines.The objective of the current 3D QSAR study is to discover some of the structural parameters which govern cytotoxic potencies.The CoMFA models with steric and electrostatic fields provided satisfactory statistical data [(r_(cv)~2=0.485,r_(ncv)~2=0.834,r_(pred)~2=0.591),(r_(cv)~2=0.532,r_(ncv)~20.850,r_(pred)~2=0.729),and (r_(cv)~2=0.561,r_(ncv)~2=0.864,r_(pred)~2=0.666)] in regard to the cytotoxic potencies observed toward L1210,Molt 4/C8,and CEM cell lines,respectively.The CoMSIA model with steric,electrostatic,hydrophobic,and H-bond donor fields exhibited r_(cv)~2=0.513,r_(ncv)~2 - 0.833,and r_(pred)~2=0.562 for cytotoxic activity toward L1210 cells,while the best CoMSIA models were obtained by a combination of steric,electrostatic,and hydrophobic fields which yielded statistically significant data [(r_(cv)~2=0.531,r_(ncv)~2=0.828,r_(pred)~2=0.652) and (r_(cv)~2=0.560,r_(ncv)~2=0.841,r_(pred)~2=0.729)] to explain the cytotoxicity toward Molt 4/C8 and CEM cells,respectively.The information obtained from the CoMFA and CoMSIA 3D contour maps can be used in the design of more potent cytotoxins.
机译：许多1,3-双（亚苄基）-3,4-二氢-1H-萘并-2-酮，2,6-双（亚苄基）环己酮和3,5-双（亚苄基）-4-哌啶酮具有对L1210，Molt 4 / C8和CEM细胞系具有显着的效力。当前3D QSAR研究的目的是发现一些控制细胞毒性效力的结构参数。具有空间和静电场的CoMFA模型提供了令人满意的统计数据[[ r_（cv）〜2 = 0.485，r_（ncv）〜2 = 0.834，r_（pred）〜2 = 0.591），（r_（cv）〜2 = 0.532，r_（ncv）〜20.850，r_（pred）〜 2 = 0.729）和（r_（cv）〜2 = 0.561，r_（ncv）〜2 = 0.864，r_（pred）〜2 = 0.666）]对L1210，Molt 4 / C8观察到的细胞毒性具有空间，静电，疏水和氢键供体的CoMSIA模型分别显示r_（cv）〜2 = 0.513，r_（ncv）〜2-0.833和r_（pred）〜2 =对L1210细胞的细胞毒性活性为0.562，而最佳的CoMSIA模型是通过结合空间，静电和疏水场获得的，从而获得了最佳的CoMSIA模型。多余的重要数据[（r_（cv）〜2 = 0.531，r_（ncv）〜2 = 0.828，r_（pred）〜2 = 0.652）和（r_（cv）〜2 = 0.560，r_（ncv）〜2 = 0.841，r_（pred）〜2 = 0.729）]分别解释了对Molt 4 / C8和CEM细胞的细胞毒性。从CoMFA和CoMSIA 3D等高线图中获得的信息可用于设计更有效的细胞毒素。

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