* Corresponding Author
QSAR STUDY OF FLAVONE / FLAVONOL ANALOGUES AS THE ANTIRADICAL COMPOUNDS BASED ON HANSCH ANALYSIS
https://doi.org/10.22146/ijc.21905 Iqmal Tahir(1*), Karna Wijaya(2), Bambang Purwono(3), Dinni Widianingsih(4)
(1) Austrian-Indonesian Centre for Computational Chemistry, Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada , Yogyakarta
(2) Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta
(3) Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta
(4) Austrian-Indonesian Centre for Computational Chemistry, Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada , Yogyakarta
(*) Corresponding Author
Abstract
Quantitative Structure-Activity Relationship (QSAR) analysis of substituted flavone / flavonol compounds has been carried out by applying Hansch Analysis using their physicochemical properties as the predictors. The properties i.e. log P, (log P)2, core-core interaction energy (Eint), volume (V), molecular mass (M), dipole moment (μ), heat of formation (ΔHof), binding energy (Ei), total energy (ET), surface area (L), polarizability (α), molar refractivity (RM), hidration energy (EH), electronic energy (Eel) and isolated atomic energy (Eat,is), were obtained on the basis of geometry optimization using PM3 semiempirical method. The QSAR analysis used antiradical activities (% A) as the dependent variable and has been done by applying multilinear regression technique. The result showed that QSAR equations i.e.
% A = 77.426 - 67.343 [log P] + 3.160 [(log P)2 + 67.884 [α] + 6.63x10-4 [ Eint] - 5.280 [L] + 1.179 [V] + 0.447 [M] - 11.000 [μ] + 0.093 [Ei] + 3.433 [EH] - 3.44x10-3 [ET]
(n = 16 ; r2 = 0.987 ; SD = 9.205; Fcal/Ftable = 4.797)
Keywords
Full Text:
Full Text PdfReferences
[1] Scott, G., 1963, Atmospheric Oxidation and Antioxidants, Elsevier Publisher Co., Amsterdam.
[2] Prokarny, J., 1987, In Autooxidation of Unsaturated Lipids, Academia Press, New York.
[3] Stuckey, B.N., 1972, in Handbook of Food Additives, T.E. Furia Ed., CRC Press Inc, Clkeveland.
[4] Burda, S., and Oleszek, W., 2001, J. Agric. Food Chem., 49, 2774-2779.
[5] Kubinyi, H., 1993, QSAR : Hansch Analysis and Related Approach, VCH Verlaggessellschaft, Weinheim.
[6] Leach, A.R., 1996, Molecular Modelling : Principles and Aplications, Addison Wishley, Longman, London,. 90.
[7] Kokpol, S.U., Hannongboa, S.V., Thongrit, N., Polman, S., Rode, B.M. and Schwendinger, M.G., 1988, Anal. Sci., 4, 565-568.
[8] Rode, B.M., Schwendinger M.G., Kokpol, S.U., Hannongboa S.V., and Polman S., 1989, Monastschefte fur Chemie, 120, 913-921.
[9] Alim, A.H., Pradipta, M.F., dan Tahir, I., 2000, Jurnal Nasional Kimia Fisik, III, 2, 23-26.
[10] Tahir, I., Setiaji, B., dan Yahya, M.U., 2001, Berkala Ilmiah MIPA, 1, XI, 1-29.
[11] Tahir, I., 2000, Analisis Hubungan Kuantitatif Struktur dan Karakter Aroma Senyawa Nitrobenzena, Makalah Seminar Jurnal Nusantara Kimia, Semarang 17 Oktober 2000.
[12] Widianingsih, D., Tahir, I., dan Wijaya, K., 2003, Terapan Analisis Free-Wilson Untuk Aktivitas Antiradikal Senyawa Turunan Flavon / Flavonol, Makalah Seminar Khemometri, FMIPA UGM, Yogyakarta
[13] Tahir, I., Wijaya, K., Widianingsih, D., dan Purwono, B. 2003, Terapan Analisis Hansch Untuk Aktivitas Antiradikal Senyawa Turunan Flavon / Flavonol, Makalah Seminar Khemometri, FMIPA UGM, Yogyakarta.
[14] Tahir, I., Wijaya, K., Widianingsih, D., dan Purwono, B. 2003, Analisis Hubungan Kuantitatif Struktur-Aktivitas Free-Wilson Senyawa Antiradikal Turunan Flavon / Flavonol, Makalah Seminar Masyarakat Kimia Fisik Indonesia ke-III, FMIPA UNDIP, Semarang.
[15] Santoso, S., 2000, Buku Latihan SPSS Statistik Parametrik, PT Elex Media Komputindo, Jakarta.
DOI: https://doi.org/10.22146/ijc.21905
Article Metrics
Abstract views : 1938
| 
views : 2810
Copyright (c) 2010 Indonesian Journal of Chemistry
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.