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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References

[1]   Mustofa, 2000, In- vitro and in-vivo activity of the divers of natural and synthetic antimalarial: effect of potentialisator and the possibility of mechanism of actions, Dissertation, University of Montpellier I, France.

[2]   Likhitwitayawuid, K., Chanmahasathien, W., Ruangrungsi, N., and Krungkrai, J., 1998, Planta Med., 64, 3, 281–282.

[3]   Tahir, I., Mudasir, Yulistia, I., and Mustofa, 2005, Indo. J. Chem., 5, 3, 255–260.

[4]   Mudasir, Herawati, Ethica, S.N., and Wijaya, K., 2003, QSAR analysis of antimalaria primaquine and mefloquine analog based on quantum chemical parameters, The 39th ”IUPAC Congress and 86” Conference of Canadian Society for Chemistry, Ottawa, Canada, August 10-15, 2003, 295.

[5]   Leach, A.R., 1996, Molecular Modeling Principles and Aplications, Addison Wishley, Longman, Southampton University, London, 90.

[6]   Likhitwitayawuid, K., Phadungcharosen, T., and Krungkrai, J., 1998, Planta Med., 64, 1, 70–72.

[7]   Santoso, S., 2000, Process statistical professionally, Elex Media Komputindo, Jakarta, 75.

[8]   Hansch, C., and Leo, A., 1995, Exploring QSAR, Fundamentals and applications in Chemistry and Biology, ACS Professional Reference Book, American Chemical Society: Washington, DC, 19.

[9]   Karelson, M., and Lebanov, V.S., 1996, J. Chem. Rev. 96, 1027–1043.

[10] Kimura, T., Miyashita, Y., Funatsu, K., and Sasaki, S, 1996, J. Chem. Inf. Comput. Sci., 36, 185–189.

[11] Mudasir, 2003, Quantitative Structure Activity Relationship Analysis (QSAR) of Antimalarial Vineadifformine Analogues Compounds, Proceeding of 8th Scandinavian Symposium on Chemometric, 1–12.

[12] Mudasir, Tahir, I., and Astuti, I.P., 2003, Indo. J. Chem., 3, 1, 39–47.



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

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