ACADSTAFF UGM
| Title | : | Quantitative structure-Activity Relationship Analysis (QSAR) of Antimalaria 1, 10-Phenanthroline Compounds |
| Author | : |
Dr. dr. Mahardika Agus Wijayanti, DTM&H., M.Kes. (1) Drs. Iqmal Tahir, M.Si (3) Prof Dr.dr. Eti Nurwening Sholikhah, M.Kes. (4) |
| Date | : | 0 2007 |
| Keyword | : | qsar, antimalaria, antiplasmo,10-phenanthroline qsar, antimalaria, antiplasmo,10-phenanthroline |
| Abstract | : | Quantitative Electronic Structure-Activity Relationship (QSAR) analysis of a series of 1,10-phenanthroline derivatives as antiplasmodial compounds have been conducted using atomic net charges (q), dipole moment (μ) ELUMO, EHOMO, polarizability (α) and log P 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 Plasmodium falciparum 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 determine by multiple linear regression method and giving equation of QSAR: ln 1/IC50 = 3.732 + (5.098) qC5 + (7.051) qC7 + (36.696) qC9 + (41.467) qC11 -(135.497) qC12 + (0.332) μ - (0.170) α + (0.757) log P. The equation was significant on the 95% level with statistical parameters: n=16; r=0.987; r2= 0.975; SE=0.317; Fcalc/Ftable = 15.337 and gave the PRESS=0.707. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity. Keywords: QSAR, antimalarial, semi-empirical method, 1,10-phenanthroline. |
| Group of Knowledge | : | Kimia |
| Original Language | : | Bahasa Indonesia |
| Level | : | Nasional |
| Status | : |
Published
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