title: Structural findings of 2-phenylindole-3-carbaldehyde derivatives for antimitotic activity by FA-sMLR QSAR analysis.
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.
authors.affiliation: Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
authors.forename: Amit K
authors.initials: AK
authors.lastname: Halder
authors.forename: Nilanjan
authors.initials: N
authors.lastname: Adhikari
authors.forename: Tarun
authors.initials: T
authors.lastname: Jha
mesh_terms: D050256:Antimitotic Agents / Q000737:chemistry* / Q000494:pharmacology; D045744:Cell Line, Tumor; D016000:Cluster Analysis; D006801:Humans; D007211:Indoles / Q000737:chemistry* / Q000494:pharmacology; D016014:Linear Models; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: C542961:2-phenylindole-3-carbaldehyde; D050256:Antimitotic Agents; D007211:Indoles