Quantitative Structure-Activity Relationship (QSAR)
approach for discovering novel more active Calanone derivative as
anti-leukemia compound has been conducted. There are 6
experimental activities of Calanone compounds against leukemia cell
L1210 that are used as material of the research. Calculation of
theoretical predictors (independent variables) was performed by
AM1 semiempirical method. The QSAR equation is determined by
Principle Component Regression (PCR) analysis, with Log IC50 as
dependent variable and the independent variables are atomic net
charges, dipole moment (μ), and coefficient partition of noctanol/
water (Log P). Three novel Calanone derivatives that
obtained by this research have higher activity against leukemia cell
L1210 than pure Calanone.
[1] Young, David C., 2001, Computational Chemistry, John wiley & Sons,
New York.
[2] Tahir, I., K. Wijaya, B. Purwono and D. Widyaningsih, 2003, QSAR
Analysis of Flavone/Flavonol Derivatives as Anti-Radical Compouns
based on Hansch Analysis, Indo. J. Chem. 3(1): 48 - 54.
[3] Chasani, M., 2002, Synthesis of Calanone Derivatives and Their
Biological Activities, Thesis, University of Indonesia, Jakarta, Indonesia.
[4] Iswanto, P. and Heny Ekowati, 2005, Modeling Novel Fluoroquinolone
as Antibacterial Substance, Mandala of Health: Scientific Journal, 1(3).
[5] Yuliana, H. D. Pranowo, Jumina and I. Tahir, 2004, QSAR Analysis of
Benzalacetone as Anti-Mutagenetic Compounds by Principal
Component Regression Approach, Indo. J. Chem. 4(1): 68 - 75.
[6] McMurry, J., 2008, Organic Chemistry, 7th edition, Thomson Learning,
Belmont, USA.
[7] Miller, James N. and Jane C. Miller, 2005, Statistics and Chemometrics
for Analytical Chemistry, 5th edition, Pearson Education Limited, UK.
[8] Iswanto, P., H. D. Pranowo and I. Tahir, 2004, Quantitative Structure-
Property Relationship Study of Glass Transition Temperatures of
Poly(acrylic acid) Derivatives, Proceedings of Material Science and
Technology Seminar 2004, PUSPIPTEK, Serpong, Indonesia.
[9] Iswanto, P., Moch. Chasani and Eva Vaulina YD, 2007, Synthesis of
New Calanone Derivative By QSAR Approach Based On Semiempirical
Calculation Method, Research Report, Universitas Jenderal Soedirman,
Purwokerto, Indonesia.
[1] Young, David C., 2001, Computational Chemistry, John wiley & Sons,
New York.
[2] Tahir, I., K. Wijaya, B. Purwono and D. Widyaningsih, 2003, QSAR
Analysis of Flavone/Flavonol Derivatives as Anti-Radical Compouns
based on Hansch Analysis, Indo. J. Chem. 3(1): 48 - 54.
[3] Chasani, M., 2002, Synthesis of Calanone Derivatives and Their
Biological Activities, Thesis, University of Indonesia, Jakarta, Indonesia.
[4] Iswanto, P. and Heny Ekowati, 2005, Modeling Novel Fluoroquinolone
as Antibacterial Substance, Mandala of Health: Scientific Journal, 1(3).
[5] Yuliana, H. D. Pranowo, Jumina and I. Tahir, 2004, QSAR Analysis of
Benzalacetone as Anti-Mutagenetic Compounds by Principal
Component Regression Approach, Indo. J. Chem. 4(1): 68 - 75.
[6] McMurry, J., 2008, Organic Chemistry, 7th edition, Thomson Learning,
Belmont, USA.
[7] Miller, James N. and Jane C. Miller, 2005, Statistics and Chemometrics
for Analytical Chemistry, 5th edition, Pearson Education Limited, UK.
[8] Iswanto, P., H. D. Pranowo and I. Tahir, 2004, Quantitative Structure-
Property Relationship Study of Glass Transition Temperatures of
Poly(acrylic acid) Derivatives, Proceedings of Material Science and
Technology Seminar 2004, PUSPIPTEK, Serpong, Indonesia.
[9] Iswanto, P., Moch. Chasani and Eva Vaulina YD, 2007, Synthesis of
New Calanone Derivative By QSAR Approach Based On Semiempirical
Calculation Method, Research Report, Universitas Jenderal Soedirman,
Purwokerto, Indonesia.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:57866", author = "Ponco Iswanto and Mochammad Chasani and Muhammad Hanafi and Iqmal Tahir and Eva Vaulina YD and Harjono and Lestari Solikhati and Winkanda S. Putra and Yayuk Yuliantini", title = "Novel Anti-leukemia Calanone Compounds by Quantitative Structure-Activity Relationship AM1 Semiempirical Method", abstract = "Quantitative Structure-Activity Relationship (QSAR)
approach for discovering novel more active Calanone derivative as
anti-leukemia compound has been conducted. There are 6
experimental activities of Calanone compounds against leukemia cell
L1210 that are used as material of the research. Calculation of
theoretical predictors (independent variables) was performed by
AM1 semiempirical method. The QSAR equation is determined by
Principle Component Regression (PCR) analysis, with Log IC50 as
dependent variable and the independent variables are atomic net
charges, dipole moment (μ), and coefficient partition of noctanol/
water (Log P). Three novel Calanone derivatives that
obtained by this research have higher activity against leukemia cell
L1210 than pure Calanone.", keywords = "AM1 semiempirical calculation, Calanone, Principle Component Regression, QSAR approach.", volume = "4", number = "5", pages = "323-6", }