Hubungan Kuantitatif Struktur Aktivitas Senyawa Vinkadiformina Sebagai Senyawa Antimalaria Jenis Sensitif Khlorokuin
ABSTRACT: Quantitative
Structure-Activity Relationship (QSAR) analysis of vincadifformine analogs as
an antimalarial drug has been conducted using atomic net charges (q), moment
dipole (), LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest
Occupied Molecular Orbital) energies, molecular mass (m) as well as surface
area (A) as the predictors to their activity. Data of predictors are obtained
from computational chemistry method using semi-empirical molecular orbital AM1
calculation. Antimalarial activities were taken as the activity of the drugs
against chloroquine-sensitive Plasmodium falciparum (Nigerian Cell) strain and
were presented as the value of ln(1/IC50) where IC50 is an effective
concentration inhibiting 50% of the parasite growth. The best QSAR model has
been determined by multiple linier regression analysis giving QSAR equation:
Log (1/IC50) = 9.602.qC1 -17.012.qC2 +6.084.qC3 -19.758.qC5 -6.517.qC6
+2.746.qC7 -6.795.qN +6.59.qC8 -0.190. -0.974.ELUMO +0.515.EHOMO -0.274.
+0.029.A -1.673 (n = 16; r = 0.995; SD = 0.099; F = 2.682)
Penulis: Iqmal Tahir, Mudasir
Mudasir, Irza Yulistia, Mustofa Mustofa
Kode Jurnal: jpkimiadd050047
