QSAR STUDY OF XANTHONE DERIVATIVES AS ANTI PLASMODIAL AGENTS | Zendy

Amanatie Amanatie | Zendy; Jumina Jumina | Zendy; Mustofa Mustofa | Zendy; Muhamad Hanafi | Zendy; Ria Armunanto | Zendy

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QSAR STUDY OF XANTHONE DERIVATIVES AS ANTI PLASMODIAL AGENTS

Author(s) -

Amanatie Amanatie,

Jumina Jumina,

Mustofa Mustofa,

Muhamad Hanafi,

Ria Armunanto

Publication year - 2010

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.21443

Subject(s) - chemistry , quantitative structure–activity relationship , xanthone , stereochemistry , linear regression , combinatorial chemistry , machine learning , computer science

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.

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