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首页> 外文期刊>Dhaka University Journal of Pharmaceutical Sciences >2D QSAR Approach to Develop Newer Analogs as Melatonin Receptor Agonist
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2D QSAR Approach to Develop Newer Analogs as Melatonin Receptor Agonist

机译：二维QSAR方法开发褪黑激素受体激动剂的新类似物

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QSAR analysis was performed using 20 MT1 agonist and 18 MT2 agonist. MODI was 0.6373 in case of MT1 agonist and 0.6299 in case of MT2 agonist. QSAR model for MT1 receptor agonist was pKd = 16.24793(+/- 0.93539) +1.0924(+/-0.18831) ALogP -0.11399(+/-0.01383) apol +0.59876(+/-0.16599) C2SP3 -10.29435(+/-2.81413) E3p and for MT2 receptor agonist was pKd = 6.38692(+/-0.91098) +0.87139(+/-0.20258) ALogP -0.0351(+/-0.00542) AMR +3.33079 (+/-0.80377) SpMin6_Bhm +146.76208(+/-28.14492) VE2_Dt with statistical parameter as Q^2:0.79167, r^2 :0.88878, |r0^2-r'0^2|:0.04633,k:1.03159, [(r^2-r0^2)/r^2]:0.01013, k':0.96695, [(r^2- '0^2)/r^2]:0.06226 and Q^2:0.81401, r^2:0.97384, |r0^2-r'0^2|:0.1039, k:0.98543, [(r^2-r0^2)/r^2]:0.08048, k':1.01351, [(r^2-r'0^2)/r^2]:0.18717 respectively; comply with the Golbraikh and Tropsha acceptable model criteria. The results from MLR Y Randomization test in case of MT1 agonist was cRp^2: 0.7665 and MT2 agonist was cRp^2: 0.7284. Applicability domain were identified by Euclidean and Mahalanobis Distance Method. Finally it was clear that all the predicted data are inside the area of observed data points and also some data are purely overlapped.Dhaka Univ. J. Pharm. Sci. 15(1): 7-19, 2016 (June)
机译：使用20 MT1激动剂和18 MT2激动剂进行QSAR分析。 MT1激动剂的MODI为0.6373，MT2激动剂的MODI为0.6299。 MT1受体激动剂的QSAR模型为pKd = 16.24793（+/- 0.93539）+1.0924（+/- 0.18831）ALogP -0.11399（+/- 0.01383）apol +0.59876（+/- 0.16599）C2SP3 -10.29435（+/- 2.81413） ）E3p和MT2受体激动剂的pKd = 6.38692（+/- 0.91098）+0.87139（+/- 0.20258）ALogP -0.0351（+/- 0.00542）AMR +3.33079（+/- 0.80377）SpMin6_Bhm +146.76208（+/- 28.14492）VE2_Dt，其统计参数为Q ^ 2：0.79167，r ^ 2：0.88878，| r0 ^ 2-r'0 ^ 2 |：0.04633，k：1.03159，[（r ^ 2-r0 ^ 2）/ r ^ 2]：0.01013，k'：0.96695，[（r ^ 2-'0 ^ 2）/ r ^ 2]：0.06226和Q ^ 2：0.81401，r ^ 2：0.97384，| r0 ^ 2-r'0 ^ 2 |：0.1039，k：0.98543，[（r ^ 2-r0 ^ 2）/ r ^ 2]：0.08048，k'：1.01351，[（r ^ 2-r'0 ^ 2）/ r ^ 2]：分别为0.18717;符合Golbraikh和Tropsha可接受的模型标准。在MT1激动剂为cRp ^ 2：0.7665和MT2激动剂为cRp ^ 2：0.7284的情况下，来自MLR Y随机试验的结果。通过欧几里得距离和马氏距离法确定了适用范围。最终，很明显所有的预测数据都在观测数据点的区域内，并且有些数据是完全重叠的。 J.药物科学15（1）：2016年7月19日至19日

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