QSAR studies of cytotoxic acridine 5,7-diones: A comparative study using P-VSA descriptors and topological descriptors

Abstract

A comparative QSAR study of a set of reported acridine 5,7-diones tested for cytotoxic activity against human colon adenocarcinoma cell line has been performed using topological descriptors and a novel set of P-VSA descriptors. The QSAR study showed that successful correlations can be achieved for cytotoxic activity of acridine 5,7-diones using P-VSA descriptors (R>0.9, Q²>0.7) and in fact the correlations obtained with P-VSA descriptors are of comparable significance to those obtained topological descriptors. The result of the QSAR study suggests the presence of hydrophobic moieties in the molecule and is conducive for the cytotoxic activity of the acridine 5,7-diones whereas increase in molecular surface area bearing a fractional negative charge is detrimental to the biological activity. Additionally, presence of heteroatoms and increase in branching in the molecule appears to have a positive influence in the cytotoxic activity of the acridine 5,7-diones.