QSAR STUDY OF XANTHONE DERIVATIVES AS ANTI PLASMODIAL AGENTS

Amanatie Amanatie; Jumina Jumina; Mustofa Mustofa; M. Hanafi; Ria Armunanto

doi:10.22146/ijc.21443

QSAR STUDY OF XANTHONE DERIVATIVES AS ANTI PLASMODIAL AGENTS

https://doi.org/10.22146/ijc.21443

Amanatie Amanatie^(1*), Jumina Jumina⁽²⁾, Mustofa Mustofa⁽³⁾, M. Hanafi⁽⁴⁾, Ria Armunanto⁽⁵⁾

(1) Student of Doctoral Program, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences,Universitas Gadjah Mada, Jl. Sekip Utara, Pos Box: BLS 21, Yogyakarta 55281
(3) Faculty of Medicine, Universitas Gadjah Mada, Yogyakarta
(4) Center for Chemical Research, Indonesian Institute of Science (LIPI), Serpong Tangerang
(5) Department of Chemistry, Faculty of Mathematics and Natural Sciences,Universitas Gadjah Mada, Jl. Sekip Utara, Pos Box: BLS 21, Yogyakarta 55281
(*) Corresponding Author

Abstract

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.

Keywords

QSAR; xanthone; Anti plasmodial agents

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DOI: https://doi.org/10.22146/ijc.21443