APLIKASI KIMIA KOMPUTASI DALAM HUBUNGAN STRUKTUR AKTIVITAS SENYAWA ANALOG TURUNAN QUINOLIN DARI Cinchona ledgeriana Moens SEBAGAI ANTIMALARIA
Abstrak: Study of QSAR
explains quantitative relation between molecular structure and biological
activity of molecule. QSAR analysis to the 16 analogues of quinoline compound
as antimalarial agents had been done by using physicochemical properties like
netto atom charge, total energy, binding energy, electronic energi, heat of
formation, moment dipol, volume, hydration energi, log P, refractivity,
polarisability, mass, HOMO energy, and LUMO energy as predictors. Calculation
of the physicochemical properties was conducted with semiempirik AMI method,
while the compound activity obtained from literature. Statistical analysis and
the best valid equation based on statistical criteria of analytical regression
and leave-one-out cross validation. The result showed that physicochemical
properties of Quinoline Analogues which correlate to antimalarial activities
are partial charge in several atoms and LUMO energy.
KATA KUNCI: QSAR; Quinoline
Analogues; antimalarial
Penulis: Nur Syamsi Dhuha,
Muhammad Aswad, Haeria Haeria
Kode Jurnal: jpfarmasidd140558
