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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. December 2006, Volume 5, Number 12, 555-569

Quantitative Structure–Activity Relationships of a Series of Chalcone Derivatives (1,3–Diphenyl–2–propen–1–one) as Anti Plasmodium falciparum Agents (Anti Malaria Agents)
Luiz Frederico Motta, Anderson Coser Gaudio, and Yuji Takahata
Internet Electron. J. Mol. Des. 2006, 5, 555-569

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Abstract:
Malaria is globally recognized as serious problem of public health, mainly in the tropical and subtropical regions of the world. The increase of resistant malarial parasite strains represents the largest obstacle to antimalarial chemotherapy. In this work, we studied chalcone derivatives, because they present wide range of biological activity and a supposed mechanism of action: inhibition of malarial cysteine protease. QSAR analysis was performed on the series of chalcone derivatives. Various physical-chemical parameters such as hydrophobic, electronic, steric, thermodynamic and structural were calculated using computational package Molecular Modeling Pro 4.0, ChemSite Pro 5.0 and Arguslab 4.0 programs. QSAR models with up to four variables were generated employing multiple linear regression method using BuildQSAR program. Statistically significant models with R–values 0.931 and 0.958 were obtained. Results obtained show that hydrophobic and steric properties seem to play an important role in the explanation of the activity. Molar refractivity and molecular length have positive contribution to the activity against chloroquine–resistant (W2) Plasmodium falciparum strains, while molecular weight against mefloquine–resistant (D6) strains. The results indicated that the activity against W2 and D6 strains is favored if ring A is a width– limited chemical substituent and the limited molecular width of these derivatives can be related with the activity against D6 strain. The present QSAR study reveal descriptors that may be important in the inhibitory activity of chalcone derivatives on P. falciparum cysteine protease. We obtained two different models against Plasmodium falciparum strains. The models have good capacity to explain the observed values of biological activity, good adjustment level, statistical significance and good predictive capacity.

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