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Quantitative Structure-Activity Relationship Analysis of Antimalarial Compound of Mangostin Derivatives Using Regression Linear Approach
Corresponding Author(s) : Ruslin Hadanu
Asian Journal of Chemistry,
Vol. 25 No. 11 (2013): Vol 25 Issue 11
Abstract
Quantitative electronic structure-activity relationship (QSAR) analysis of a series of mangostin derivatives as antiplasmodial compounds have been conducted using atomic net charges (q), dipole moment (μ) ELUMO, EHOMO, polarizability (a), log P and massa molecular as the descriptors. The descriptors were obtained from computational chemistry method using semi-empirical PM3. Antiplasmodial activities were taken as the activity of the drugs against chloroquine-resistant plasmodiumfalciparum FCR3 strain and are presented as the value of ln (1/IC50) where IC50 is an effective concentration inhibiting 50 % of the parasite growth. The best model of QSAR model was determined by multiple linear regression method and giving equation of QSAR: ln 1/IC50 = -189.029-(752.054) qC5 + (1249.672)qO6 + (3134.359) qC9 + (1174.323) qC10 + (329.121)qC13 - (1.409)μ + (75.214) ELUMO - (23.683) ELUMO - (2.156) a- (3.372) log P + (0.309) MM. The equation was significant on the 95 % level with statistical parameters: n = 15; r = 0.951; r2 = 0.905; SE = 1.326498; Fcalc/Ftable = 1.029 and gave the PRESS = 5.650972. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity.
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References
J.G. Breman, Am. J. Tropic Med. Hyg., 64, 1 (2001).
S.B. Mundy, A.C. White, Jr., J.S. Hines, B.J. Marino and E.J. Young, Southern Med. J., 89, 616 (1996).
S. Filler, L.M. Causer, R.D. Newman, A.M. Barber, J.M. Roberts, J. MacArthur, M.E. Parise and R.W. Steketee, MMWR surveillance summaries, 52, 1 (2003).
W.H. Wernsdorfer, Parasitol. Today, 7, 297 (1991).
W. Thiel, Adv. Chem. Pyhs., 93, 703 (1996).
W. Mahabusarakam, K. Kuaha, P. Wilairat and W.C. Taylor, Chem. Planta Med., 72, 912 (2006).
Mustofa, I. Tahir and Jumina, Indo. J Chem., 2, 91 (2002).
Mustofa, A.D. Yappi, A. Valentin and I. dan Tahir, Berkala Ilmu Kedokteran, 35, 67 (2003).
M.A. Wijayanti, E.N. Sholikhah, I. Tahir, R. Hadanu, Jumina, Supargiyono and Mustofa, J. Health Sci., 52, 794 (2006).
A.R. Leach, Molecular Modelling, Principles and Applications, Longman, Singapore (1996).
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).