QUANTITAVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS (QSAR) OF ANTIMALARIAL 1,10 PHENANTHROLINE DERIVATIVES COMPOUNDS
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.
Author: Ruslin Hadanu, Sabirin
Mastjeh, Jumina, Mustofa, Eti Nurwening
Sholikhah, Mahardika Agus Wijayanti, and Iqmal Tahir
Journal Code: jpkimiagg070006
