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首页> 外文期刊>Computational Chemistry >Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and Lipophilicity of N2 C5 Side Chains on Their Anticancer Response
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Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and Lipophilicity of N2 C5 Side Chains on Their Anticancer Response

机译：Desoxy Anthrapyrazoles中的活动趋势：N2 C5侧链对抗癌反应的影响，摩尔体积，极化性和亲脂性的影响

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QSAR methodology was used to assess the effects of lipophilicity (logP),molar volume (MV) and polarizability (pl) of the side chains at N_(2) and C_(5) of 20 known desoxy anthrapyrazoles on their invitro anticancer activity expressed as the negative logarithm of theinhibitory concentration of 50% of L1210 murine leukemia cell line (1/logIC_(50)).The main data set shows poor correlations between biological response and thedescriptors with exception of MV of the C_(5) side chain,where a moderate correlation was discerned ( =0.60, n = 18,two outliers). To extract more information regarding mechanism, themain data set was visually classified to three clusters depending on N_(2) side chain. Cluster 1 containing six 5-substituted2-[(2-hydroxyethyl) amino] ethyl anthrapyrazoles; cluster 2 contains ten 5-subsitutes 2-(diethylamino) ethyl anthrapyrazoles and cluster 3 contains four anthrapyrazoleswith miscellaneous substituents at both N_(2) and C_(5).For cluster 1, MV and pl of C_(5) show high correlationwith biological response (R~(2) ’ s = 0.75 and 0.72respectively) while logP givesa weak correlation (R~(2) = 0.44). For cluster 2, thecorrelations of logP and pl of C_(2)side chain are higher (=0.66 and 0.62 respectively) compared with MV (=0.16). Cluster 3 shows very poor correlation with alldescriptors (~0.3). This indicates mechanistic distinction between the three clusters.Derived descriptors which represent the difference between the descriptors of N_(2) and C_(5) side chains where used to explore the presence ofinterplay between these descriptors in affecting variability of the biologicalresponse.
机译：QSAR方法用于评估侧链的亲脂性（LOMP），摩尔体积（MV）和极化性（PL）在其invitro抗癌活性上的N_（2）和C_（5）的侧链和C_（5）的疗效（2）和C_（5）上表示为L1210鼠白血病细胞90％的抑制浓度的阴性对数（1 / LOGIC_（50））。生物响应和中文侧的主要数据集具有不同的C_（5）侧链，其中MV识别中等的相关性（= 0.60， n = 18，两个异常值）。为了提取有关机制的更多信息，根据N_（2）侧链，主题数据集视觉上分类为三个集群。簇1含有六个5-取代的2 - [（2-羟乙基）氨基]乙基蒽吡唑;簇2含有10个5亚氨基型2-（二乙基氨基）乙基蒽吡唑和簇3含有四种N_（2）和C_（5）的杂项取代基。C_（5）的簇1，MV和PL显示出高的相关性响应（ r〜（2）'s = 0.75和0.72，而LOGP赋予弱相关性（ r〜（2）= 0.44）。对于群集2，与MV（= 0.16）相比，C_（2）侧链的LOGP和C_（2）侧链的PL的胶合均更高（= 0.66和0.62）。群集3显示与AlldEscriptors非常差（〜0.3）。这表明三个集群之间的机械区别。代表N_（2）和C_（5）侧链的描述符之间的差异的设计符，其中用于探索这些描述符之间的存在的互联网之间的存在，影响生物相关性的可变性。

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