QSAR STUDY OF XANTHONE DERIVATIVES AS ANTI PLASMODIAL AGENTS

Amanatie Amanatie (Student of Doctoral Program, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta)
Jumina Jumina (Department of Chemistry, Faculty of Mathematics and Natural Sciences,Universitas Gadjah Mada, Jl. Sekip Utara, Pos Box: BLS 21, Yogyakarta 55281)
Mustofa Mustofa (Faculty of Medicine, Universitas Gadjah Mada, Yogyakarta)
M. Hanafi (Center for Chemical Research, Indonesian Institute of Science (LIPI), Serpong Tangerang)
Ria Armunanto (Department of Chemistry, Faculty of Mathematics and Natural Sciences,Universitas Gadjah Mada, Jl. Sekip Utara, Pos Box: BLS 21, Yogyakarta 55281)

Indonesian Journal of Chemistry
Vol 10, No 3 (2010)

Xanthones and their derivatives have been reported to exhibit inhibitory activities towards Plasmodium falciparum. To provide deep insight into the correlation between inhibitory activities and structures of xanthones, linear regression method was employed to establish QSAR models for 16 xanthone derivatives that have diverse structures. The accuracy and predictive power of the proposed QSAR model were verified by semi empirical PM3 method, optimation, and validation. The result showed that the best model is model 3 i.e. Log 1/IC50 = Σ (-1.446)qO(7)+ (-8.775)q.C(12) + (-10.592)qC(13) + 1,979; Y = PRESS = 1.124192.