Structure-Based 3-D-QSAR Analysis of Marine Indole Alkaloids Original Research Article

A 3-D-QSAR study has been performed on these indole alkaloid derivatives to correlate their chemical structures with their observed antitumor activity against IGROV1. Due to the absence of information on their active mechanism, comparative molecular field analysis (CoMFA) has been applied. A model able to well correlate the antitumor activity with the chemical structures of mono and bis(indole) alkaloids 1–18 has been developed which is potentially helpful in the design of novel and more potent antitumor agents.