Novel Anti-leukemia Calanone Compounds by Quantitative Structure-Activity Relationship AM1 Semiempirical Method

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.

Authors:

• Ponco Iswanto
• Mochammad Chasani
• Muhammad Hanafi
• Iqmal Tahir
• Eva Vaulina YD
• Harjono
• Lestari Solikhati
• Winkanda S. Putra
• Yayuk Yuliantini

Keywords:

• AM1 semiempirical calculation
• Calanone
• Principle Component Regression
• QSAR approach.

References:

[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.