Dureja Harish, Madan Anil Kumar
Faculty of Pharmaceutical Sciences, M. D. University, Rohtak, 124 001, India.
J Mol Model. 2005 Nov;11(6):525-31. doi: 10.1007/s00894-005-0276-3. Epub 2005 Jun 2.
The relationship between the topochemical indices and cyclin-dependent kinase 2 (CDK2) inhibitory activity of indole-2-ones has been investigated. The relationship of topochemical versions of well known topological indices of Wiener's index--a distance-based topological descriptor, molecular connectivity index, an adjacency-based topological descriptor and eccentric connectivity index--an adjacency-cum-distance based topological descriptor with CDK2 inhibitory activity of indole-2-ones has been investigated. A data set comprising 67 analogues of substituted indole-2-ones was selected for the present investigation. The values of the Wiener's topochemical index, molecular connectivity topochemical index and eccentric connectivity topochemical index for each of 67 analogues comprising the data set were computed. The resulting data was analyzed and suitable models developed after identification of the active ranges. Subsequently, a biological activity was assigned to each analogue in the data set using these models, which was then compared with the reported CDK2 inhibitory activity. Accuracy of prediction was found to vary from a minimum of 88% for a model based upon molecular connectivity topochemical index to a maximum of approximately 90% for model based upon eccentric connectivity topochemical index.
已对吲哚 - 2 - 酮的拓扑化学指数与细胞周期蛋白依赖性激酶2（CDK2）抑制活性之间的关系进行了研究。研究了基于距离的拓扑描述符维纳指数、基于邻接的拓扑描述符分子连接性指数以及基于邻接兼距离的拓扑描述符偏心连接性指数的拓扑化学形式与吲哚 - 2 - 酮的CDK2抑制活性之间的关系。本研究选择了一个包含67个取代吲哚 - 2 - 酮类似物的数据集。计算了该数据集中67个类似物各自的维纳拓扑化学指数、分子连接性拓扑化学指数和偏心连接性拓扑化学指数的值。对所得数据进行了分析，并在确定活性范围后建立了合适的模型。随后，使用这些模型为数据集中的每个类似物赋予生物活性，然后将其与报道的CDK2抑制活性进行比较。发现预测准确性从基于分子连接性拓扑化学指数的模型的最低88%到基于偏心连接性拓扑化学指数的模型的最高约90%不等。
