SIFAT-SIFAT SUBSTANSI PANGAN FUNGSIONAL YANG AMAN

Andrianopsyah Mas Jaya Putra

Abstract


Abstract

 

A computational research was conducted to investigate the properties of safe functional food substances. A dataset of nutraceuticals in the market (84 data) was compared to a dataset of drugs which had been withdrawn by the Food and Drug Administration (FDA) of the United States of America (176 data) by descriptor mapping. Five descriptors were calculated for the two datasets:  Molweight, clogP, clogS, Polar Surface Area, and Shape Index. The results of this research inform us which descriptors are effective to discriminate the two datasets and their ranges. These results would serve as considerations for functional food industries in Indonesia in the selection or design of safe functional food substances.

Keywords: functional food, nutraceutical, descriptor mapping, Molweight, clogP, clogS, Polar Surface Area, Shape Index

Abstrak

 

Telah dilakukan sebuah penelitian pada komputer untuk mengetahui sifat-sifat substansi pangan fungsional yang aman. Susunan data substansi pangan fungsional di pasaran (nutraceutical; 84 data) dibandingkan terhadap susunan data obat yang telah ditarik dari peredaran oleh Food and Drug Administration (FDA), Amerika Serikat (withdrawn; 176 data) dengan metode peta deskriptor. Ada 5 deskriptor yang dihitung nilainya untuk kedua susunan data tersebut, yaitu: Molweight, clogP, clogS, Polar Surface Area, dan Shape Index. Dari hasil penelitian ini, diketahui deskriptor mana yang efektif untuk membedakan kedua susunan data tersebut dan kisaran nilainya. Hasil penelitian ini kiranya dapat menjadi masukan bagi industri pangan di Indonesia di dalam memilih atau merancang substansi pangan fungsional yang aman.

Kata kunci: pangan fungsional, nutraceutical, peta descriptor, Molweight, clogP, clogS, Polar Surface Area, Shape Index


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References


Altaffer P, Washington-Smith G. From The Corners Of The World: Interesting Developments In Indonesia - Nutraceuticals World n.d. http://www.nutraceuticalsworld.com/issues/2012-07/view_columns/from-the-corners-of-the-world-interesting-developments-in-indonesia/ (accessed December 31, 2015).

Peraturan Kepala Badan Pengawas Obat dan Makanan Republik Indonesia No. HK.03.1.23.11.11.09909 Tahun 2011. Indonesia: 2011.

Todeschini R, Consonni V. Molecular Descriptors for Chemoinformatics, Volume I & II. Weinheim: WILEY-VCH Verlag; 2009.

Patrick GL. An Introduction to Medicinal Chemistry. 5th ed. 2013.

CDK Descriptor Calculator GUI n.d. http://www.rguha.net/code/java/cdkdesc.html (accessed January 8, 2016).

Österberg T, Norinder U. Prediction of Drug Transport Processes Using Simple Parameters and PLS Statistics - The Use of ACD/logP and ACD/ChemSketch Descriptors. Eur J Pharm Sci 2000;12:327–37. doi:10.1016/S0928-0987(00)00189-5.

Sander T, Freyss J, von Korff M, Rufener C. DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis. J Chem Inf Model 2015;55:460–73. doi:10.1021/ci500588j.

Schwaha R, Ecker GF. The Similarity Principle – New Trends and Applications in Ligand-Based Drug Discovery and ADMET Profiling. Sci Pharm 2008;76:5–18. doi:10.3797/scipharm.0802-05.

Medina-Franco JL, Martínez-Mayorga K, Peppard TL, Del Rio A. Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products. PLoS One 2012;7:e50798. doi:10.1371/journal.pone.0050798.

DrugBank n.d. http://www.drugbank.ca/ (accessed December 31, 2015).

Dalby A, Nourse JG, Hounshell WD, Gushurst AKI, Grier DL, Leland B a, et al. Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited. J Chem Inf Model 1992;32:244–55. doi:10.1021/ci00007a012.

Mannhold R, Poda GI, Ostermann C, Tetko I V. Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of Log P Methods on More Than 96,000 Compounds. J Pharm Sci 2009;98:861–93. doi:10.1002/jps.

Ertl P, Rohde B, Selzer P. Fast Calculation of Molecular Polar Surface Area As A Sum of Fragment-based Contributions and Its Application to the Prediction of Drug Transport Properties. J Med Chem 2000;43:3714–7. doi:10.1021/jm000942e.

Kerns EH, Di L. Drug-like Properties: Concepts, Structure, Design and Methods. Elsevier; 2008.




DOI: https://doi.org/10.52447/inspj.v1i1.238

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