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Abstract
Breast cancer is the second largest number of cancer cases in Indonesia, after cervical cancer. The growth of these cancer cells can be prevented with compounds Pentagamavunon-0 (PGV-0) and Pentagamavunon-1 (PGV-1). This compound is an analog of curcumin compounds that have anti breast cancer activity. Modeling the structure of compound PGV-0 and PGV-1 through computational chemistry methods Ab-initio HF/4-31G could be used to predict the geometry and structure elucidation spectra associated with pharmacological activity such as anticancer compounds theoretically.
This research involves modeling the structures and spectra prediction calculation compounds PGV-0 and PGV-1 by computational chemistry methods Ab-initio HF/4-31G, using Gaussian03W. The result using Ab-initio HF/4-31G method then compared with data from experimental geometry and the results of calculations with AM1.
The results showed that computational chemistry methods Ab-initio HF/4-31G calculations give better results for modeling the structure compared semiempirik method AM1.Keywords
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References
- Arief R. H., Lukman H., Supardjan A.M., 2003. Majalah Farmasi Indonesia, 14 (1), 244 – 249.
- Da’i, M., 2007. Mekanisme Molekular Aktivitas Analog Kurkumin Pentagamavunon Terhadap Sel Kanker Payudara (T47D), Disertasi, Sekolah Pasca Sarjana, Universitas Gadjah Mada, Yogyakarta.
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- Pranowo, H.D, dan Hakim, L., 2008. Structure Modeling of Curcumin Derivative Compounds Pentagamavunon (PGV) by Using Semiempirical Method, Seminar Nasional Kimia XVII, Jurusan Kimia, Universitas Gadjah Mada, Yogyakarta, 19 Juli 2008.
- Robinson, T.P., Ehler, T., Hubbard, R.B., Iv, Bai, X., Arbiser J.L., Goldsmith D.J., and Bowen J.P., 2003. Desain, Synthesis Amd Biological Evaluation of Angiogenesis Inhibitor: Aromatic Enone and Dienone Analogues of Curcumin, Bioor. Med. Chem. Lett., 13, 115-117.
- Sardjiman, 2000. Synthesis of Some New Series of Curcumin Analogues, Antioxydative, Antiinflammatory, Antibacterial Activities, and Qualitative –Structure Activity Relationships, Disertasi, Universitas Gadjah Mada, Yogyakarta.
- Supriyadi, 2006. Brominasi 2,5-bis(41-hidroksi-31-metoksibenziliden) siklopentanon dan Indentifikasinya secara Spektroskopi, Tesis, Sekolah Pasca Sarjana, Universitas Gadjah Mada, Yogyakarta.
- Tjindarbumi, D., dan Mangunkusumo, R., 2002. Cancer in Indonesia, Present dan Future, Jpn. J. Clin. Oncol., 32 (Supplement 1), S17-S21.
- Wijaya, K, Tahir, I., dan Pranowo, 2003. Study of Double Protons Migration Mechanism in Supramolecular Sructures of Acetic Acid-Water and Acetic-Acid Acid-Ammonia By Ab-Initio Method., Indo. J. Chem., 3 (2), 102-110.
References
Arief R. H., Lukman H., Supardjan A.M., 2003. Majalah Farmasi Indonesia, 14 (1), 244 – 249.
Da’i, M., 2007. Mekanisme Molekular Aktivitas Analog Kurkumin Pentagamavunon Terhadap Sel Kanker Payudara (T47D), Disertasi, Sekolah Pasca Sarjana, Universitas Gadjah Mada, Yogyakarta.
Julianus, J., 2006. Sintesis dan Uji Aktivitas Diasetil Pentagamavunon-1, Tesis, Sekolah Pasca Sarjana, Universitas Gadjah Mada, Yogyakarta.
Klauber-DeMore, N., Zee, K.J.V., Linkov, I., Borgen, P.I., Gerald, W.L., 2001. Clin. Cancer Res., 7, 2434-2439
Leach, A.R., 2001. Molecular Modeling: Principles and Application, Second edition, Harlow : Pearson Education Limited.
Pranowo, H.D, dan Hakim, L., 2008. Structure Modeling of Curcumin Derivative Compounds Pentagamavunon (PGV) by Using Semiempirical Method, Seminar Nasional Kimia XVII, Jurusan Kimia, Universitas Gadjah Mada, Yogyakarta, 19 Juli 2008.
Robinson, T.P., Ehler, T., Hubbard, R.B., Iv, Bai, X., Arbiser J.L., Goldsmith D.J., and Bowen J.P., 2003. Desain, Synthesis Amd Biological Evaluation of Angiogenesis Inhibitor: Aromatic Enone and Dienone Analogues of Curcumin, Bioor. Med. Chem. Lett., 13, 115-117.
Sardjiman, 2000. Synthesis of Some New Series of Curcumin Analogues, Antioxydative, Antiinflammatory, Antibacterial Activities, and Qualitative –Structure Activity Relationships, Disertasi, Universitas Gadjah Mada, Yogyakarta.
Supriyadi, 2006. Brominasi 2,5-bis(41-hidroksi-31-metoksibenziliden) siklopentanon dan Indentifikasinya secara Spektroskopi, Tesis, Sekolah Pasca Sarjana, Universitas Gadjah Mada, Yogyakarta.
Tjindarbumi, D., dan Mangunkusumo, R., 2002. Cancer in Indonesia, Present dan Future, Jpn. J. Clin. Oncol., 32 (Supplement 1), S17-S21.
Wijaya, K, Tahir, I., dan Pranowo, 2003. Study of Double Protons Migration Mechanism in Supramolecular Sructures of Acetic Acid-Water and Acetic-Acid Acid-Ammonia By Ab-Initio Method., Indo. J. Chem., 3 (2), 102-110.