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Pharmacophore model for pentamidine analogs active against Plasmodium falciparum

Publication Type : Journal Article

Publisher : European Journal of Medicinal Chemistry

Source : European Journal of Medicinal Chemistry, Elsevier, Volume 45, Number 12, p.6147–6151 (2010)

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Keywords : GALAHAD, malaria, Molecular modeling, P. falciparum, Pentamidine, pharmacophore

Campus : Amritapuri, Bengaluru

School : School of Engineering

Center : Biotechnology

Department : Computer Science

Year : 2010

Abstract : Pentamidine and its analogs constitute a class of compounds that are known to be active against Plasmodium falciparum, which causes the most dangerous malarial infection. Malaria is a widespread disease known to affect hundreds of millions of people and presents a perceivable threat of spreading. Hence, there is a need for well-defined scaffolds that lead to new, effective treatment. Here we present a pentamidine-based pharmacophore constructed using GALAHAD that would aid targeted synthesis of leads with enhanced properties, as well as the development of lead scaffolds. The study was supported by high-quality biological in vitro data of 22 compounds against the P. falciparum strains NF54 and K1. The model established reveals the importance of hydrophobic phenyl rings with polar oxygen and amidine substituents and the hydrophobic linking chain for the activity against malaria.

Cite this Research Publication : Dr. Prashanth Athri, Wenzler, T., Tidwell, R., Bakunova, S. M., and Wilson, D. W., “Pharmacophore model for pentamidine analogs active against Plasmodium falciparum”, European Journal of Medicinal Chemistry, vol. 45, pp. 6147–6151, 2010.

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