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Quantitative Structure Activity Relationship (QSAR)
studies were performed on some tubulin-binding agents. The compounds in
the selected series were characterized by topological and Approximate
Surface Area descriptors calculated using QuaSAR module of Molecular Operating
Environment (MOE). Significant equations were derived from regression
analysis shows significance of different descriptors contributing towards
the cytotoxic activity. The results of the study show that cytotoxic activity
of diarylsulphonylurea can be successfully explained in terms of topology
of the molecule. VSA_don contribution towards the activity indicates molecules
capable of hydrogen bonding will be beneficial for tubulin polymerization
inhibitory activity. Another descriptor contributing beneficially to the
cytotoxic action of diarylsulphonylurea is SMR_VSA5. SMR deals with polarizibility;
hence increasing polarizibility will increase cytotoxic activity. Negative
contribution of a_nN descriptor to the biological activity, signifies
that the introduction of nitrogen should be kept minimum while designing
new cytotoxic diarylsulphonylurea compounds. The negative coefficient
of the descriptor Wiener Path suggests that increased branching in the
side chain and resultant decrease in its flexibility is conducive for
cytotoxic activity.