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Structural findings of 2-phenylindole-3-carbaldehyde derivatives for antimitotic activity by FA-sMLR QSAR analysis
Amit K Halder1, Nilanjan Adhikari, Tarun Jha
1Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Abstract:
Antimitotic agents prevent the mitosis process of cell cycle and are generally used for the treatment of cancer with good clinical success. QSAR analysis was performed on 33 reported 2-phenylindole-3-carbaldehyde derivatives to find out the structural requirements of these compounds for higher antimitotic activity. The dataset was divided into test set and training set by k-MCA. Factor analysis-stepwise multiple linear regression (FA-sMLR) method was used to develop statistically significant QSAR equations. QSAR analysis showed importance of topological indices like RTSA indices, structural information content indices, Balaban-type index from van der Waals weighted distance matrix Jhetv, rotatable bond fraction RBF, and Lovasz-Pelikan index LP1 on biological activity. The study also shows significance of electrostatic potential charges of different atoms as well as principal moment of inertia along Y axis and number of nitrogen atoms toward antimitotic activity of these compounds.
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