KAJIAN HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS ANTIMALARIA TURUNAN QUINOLON-4(1H)-IMINE MENGGUNAKAN DESKRIPTOR HASIL PERHITUNGAN METODE AB INITIO HARTREE-FOCK
Study on quantitative relationships between structures and antimalarial activities of 22 antimalarial compounds Quinolon-4(1H)-imines derivatives has been done. Electronic and molecular descriptors were used in Quantitative Structure-Activity Relationships (QSAR) model and it was obtained from Hartr...
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| Format: | Thesis |
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[Yogyakarta] : Universitas Gadjah Mada
2014
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| Summary: | Study on quantitative relationships between structures and antimalarial
activities of 22 antimalarial compounds Quinolon-4(1H)-imines derivatives has
been done. Electronic and molecular descriptors were used in Quantitative
Structure-Activity Relationships (QSAR) model and it was obtained from
Hartree-Fock (HF) molecular orbital calculation. Varying basis set was carried out
and validated using experimental 13C-NMR chemical shift data to obtained the
best HF molecular orbital. QSAR analysis has been performed by multiple linear
regression (MLR) method.
The best equation of QSAR model on this study is: log IC50 = 260.818 +
(7.622 x qC1) + (-18.383 x qC5) + (198.753 x qC11) + (185.902 x qN14) + (-0.24 x
log P), with statistical parameters, n = 22 |
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