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Structural Findings of 2‐Phenylindole‐3‐Carbaldehyde Derivatives for Antimitotic Activity by FA‐sMLR QSAR Analysis
Author(s) -
Halder Amit K.,
Adhikari Nilanjan,
Jha Tarun
Publication year - 2010
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2009.00927.x
Subject(s) - quantitative structure–activity relationship , antimitotic agent , chemistry , mitotic index , linear regression , computational chemistry , stereochemistry , mathematics , mitosis , statistics , biology , microtubule , tubulin , microbiology and biotechnology
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.