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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Molecular modeling studies of substituted 3,4-dihydroxychalcone derivatives as 5-lipoxygenase and cyclooxygenase inhibitors
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Molecular modeling studies of substituted 3,4-dihydroxychalcone derivatives as 5-lipoxygenase and cyclooxygenase inhibitors

机译：取代的3,4-二羟基查耳酮衍生物作为5-脂氧合酶和环氧合酶抑制剂的分子模型研究

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摘要

A fifty-four compound series of 5-lipoxygenase and cyclooxygenase inhibitory activity of substituted 3,4-di-hydroxychalcones was subjected to the development of a robust quantitative structure-activity relationship (QSAR) and pharmacophore model and the investigation of structure-activity relationship analysis using Molecular Design Suite software version 3.5. The requirements for the 5-lipoxygenase and cyclooxygenase activity are explored with 2D, group based and ^-Nearest Neighbor studies. Simulated annealing is applied as variable selection methods for an effective comparison and model development. Several statistical expressions were developed using partial least square (PLS) analysis. The best QSAR models were further validated by leave-one-out method of cross-validation. The statistically significant best 2D-QSAR model was selected, having correlation coefficient r~2 = 0.9338, and cross-validated squared correlation coefficient q~2 = 0.7832 with external predictive ability of pred_r~2 = 0.8169 was developed by simulated annealing PLS with the descriptors like Average - ve potential, SsCH_3E-index, SsClE-index, SsOH count, and HUMO Energy. Group based QSAR model indicates that molar refractivity and methoxy, ethoxy, carboxylic groups in R1 positions can enhance activity.
机译：研究了54种取代的3,4-二羟基查耳酮对5-脂氧合酶和环加氧酶的抑制活性化合物系列，建立了稳健的定量构效关系（QSAR）和药效团模型，并研究了构效关系使用Molecular Design Suite软件3.5版进行分析。通过2D，基于组的和最近邻研究研究了5-脂氧合酶和环氧合酶活性的要求。模拟退火被用作变量选择方法，以进行有效的比较和模型开发。使用偏最小二乘（PLS）分析开发了几种统计表达式。最好的QSAR模型通过留一法交叉验证得到了进一步验证。选择具有统计意义的最佳2D-QSAR模型，具有相关系数r〜2 = 0.9338，通过模拟退火PLS和线性回归法建立了交叉验证的平方相关系数q〜2 = 0.7832，外部预测能力为pred_r〜2 = 0.8169。描述符包括平均-势，SsCH_3E指数，SsClE指数，SsOH计数和HUMO能量。基于基团的QSAR模型表明，R1位置的摩尔折射率和甲氧基，乙氧基，羧基可增强活性。

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