Parasitic diseases are the foremost threat to human health and welfare around the world. Malaria is one of the most lethal parasitic diseases responsible for almost 2 million deaths per year which currently available drugs are limited and not effective. Thus, there is an urgent need for new effective and non-toxic drugs. The imidazole-dioxolane derivatives represent a new class of bioactive compounds with substantial in vitro inhibitory activity against Plasmodium falciparum cultures. In the present work, comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) were conducted on a series of 38 imidazole-dioxolane derivatives. Two statistically significant models were obtained (r2 > 0.90 and q2 > 0.70), indicating their predictive ability for untested compounds. The models were then used to predict the potency of an external test set, and the predicted values were in good agreement with the experimental results (r2pred > 0.70).

3D-QSAR approach on imidazole-dioxolane analogs with anti-plasmodium activity: A strategic design of novel antimalarial agents.

243rd National Meeting (2012)

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