QSAR analysis for some β-carboline derivatives as anti-tumor

Abstract

β-Carboline moieties are important structural subunits which occur as components of many biologically interesting molecules for antitumor activity. Quantitative structure–activity relationship (QSAR) studies have been performed on β-carboline derivatives to explore the structural necessities for antitumor activity. 3D QSAR studies were done using V-Life Sciences MDS 3.0 drug designing module to explain the structural requirements for the anti-tumor activity. The 3D-QSAR was performed using the Step Wise K Nearest Neighbour Molecular Field Analysis [(SW) kNN MFA] technique with the partial least-square (PLS) method on a database. Obtained best 3D-QSAR model having high predictive ability with q2=0.743, r2=0.721, pred_r2=0.708 and standard error=0.346, explaining the majority of the variance in the data with partial least square (PLS) components. The results of the present study may be useful on the designing of more potent compounds as antitumor drugs.