APLIKASI METODE MLR DAN PCR PADA ANALISIS HUBUNGAN KUANTITATIF STRUKTUR DAN AKTIVITAS ANTITOKSOPLASMA SENYAWA TURUNAN KUINOLON BERDASARKAN
DESKRIPTOR TEORITIK
INTISARI
Telah dilakukan analisis hubungan kuantitatif struktur dan aktivitas antitoksoplasma 24 senyawa turunan kuinolon menggunakan deskriptor teoritik berupa efek hidrofobik (log P), sterik (indeks Harary dan indeks Randic), dan elektronik (muatan bersih atom dan selisish energi HOMO-LUMO). Seluruh senyawa dihitung log P dan indeks sterik, kemudian perhitungan struktur elektronik diawali dengan pemodelan molekul untuk mendapatkan struktur paling stabil. Data perhitungan struktur elektronik diperoleh setelah prosedur optimasi geometri dengan metode semiempirik AM1 sedangkan data aktivitas antitoksoplama (IC50) didapatkan dari literatur. Analisis dilakukan terhadap data awal yang dipisahkan secara acak menjadi data fitting dan data uji dengan metode MLR dan dengan total data untuk metode PCR. Hasil analisis HKSA dari kedua metode adalah sebagai berikut:
Metode MLR:
Η0,02 + Ο, + Ο,910+++Δ−=.5.007172.569- 32,329.qC4,285.qX7,963.qC225,7.qC-E0,522. 83,287/1log21985450qqICdengan n = 24; r = 0,942; r2 = 0,887; SE = 0,254; Fhit/Ftab = 5,586
Metode PCR:
2150.521,0.459,0943,3/1logTTIC+−−=
dengan n = 24; r = 0,665; r2 = 0,442; SE = 0,478; Fhit/Ftab = 2,395
Dari analisis statistik didapatkan bahwa metode MLR memberikan hasil yang lebih baik daripada metode PCR.
APPLICATION OF MLR AND PCR METHOD FOR QUANTITATIVE STRUCTURE AND ANTITOXOPLASMA ACTIVITY RELATIONSHIP ANALYSIS OF QUINOLONES BASED ON
THEORETICAL DESCRIPTORS
ABSTARCT
Quantitative Structure and antitoxoplasma Activity Relationship (QSAR) analysis of 24 quinolones has been performed using theoretical descriptors, i.e. log P, atomic net charge, HOMO-LUMO energy band gap, Harary and Randic descriptors. Calculation of each descriptors was conducted by using semiempirical method AM1 after geometry optimization of each structure. The antitoxoplasma activities were taken from literature. Separation of initial data into fitting data and testing data was done with randomize separation technique for the MLR methods while the PCR was done with all data. The MLR and PCR methods have been used to give the relationship between activity and descriptors. The result of MLR method is:
Η020 + Ο + Ο910 +++Δ−=5.007.17256.9- 32.329qC4.285qX7.963qC225.7qC-E0.522 83.287/1log21985450qqIC
n = 24; r = 0.942; r2 = 0.887; SE = 0.254; Fhit/Ftab = 5.586
While PCR is:
2150521.0459.0943.3/1logTTIC+−−=
n = 24; r = 0.665; r2 = 0.442; SE = 0.478; Fhit/Ftab = 2.395
It is shown that MLR method gave better output than PCR.
DESKRIPTOR TEORITIK
INTISARI
Telah dilakukan analisis hubungan kuantitatif struktur dan aktivitas antitoksoplasma 24 senyawa turunan kuinolon menggunakan deskriptor teoritik berupa efek hidrofobik (log P), sterik (indeks Harary dan indeks Randic), dan elektronik (muatan bersih atom dan selisish energi HOMO-LUMO). Seluruh senyawa dihitung log P dan indeks sterik, kemudian perhitungan struktur elektronik diawali dengan pemodelan molekul untuk mendapatkan struktur paling stabil. Data perhitungan struktur elektronik diperoleh setelah prosedur optimasi geometri dengan metode semiempirik AM1 sedangkan data aktivitas antitoksoplama (IC50) didapatkan dari literatur. Analisis dilakukan terhadap data awal yang dipisahkan secara acak menjadi data fitting dan data uji dengan metode MLR dan dengan total data untuk metode PCR. Hasil analisis HKSA dari kedua metode adalah sebagai berikut:
Metode MLR:
Η0,02 + Ο, + Ο,910+++Δ−=.5.007172.569- 32,329.qC4,285.qX7,963.qC225,7.qC-E0,522. 83,287/1log21985450qqICdengan n = 24; r = 0,942; r2 = 0,887; SE = 0,254; Fhit/Ftab = 5,586
Metode PCR:
2150.521,0.459,0943,3/1logTTIC+−−=
dengan n = 24; r = 0,665; r2 = 0,442; SE = 0,478; Fhit/Ftab = 2,395
Dari analisis statistik didapatkan bahwa metode MLR memberikan hasil yang lebih baik daripada metode PCR.
APPLICATION OF MLR AND PCR METHOD FOR QUANTITATIVE STRUCTURE AND ANTITOXOPLASMA ACTIVITY RELATIONSHIP ANALYSIS OF QUINOLONES BASED ON
THEORETICAL DESCRIPTORS
ABSTARCT
Quantitative Structure and antitoxoplasma Activity Relationship (QSAR) analysis of 24 quinolones has been performed using theoretical descriptors, i.e. log P, atomic net charge, HOMO-LUMO energy band gap, Harary and Randic descriptors. Calculation of each descriptors was conducted by using semiempirical method AM1 after geometry optimization of each structure. The antitoxoplasma activities were taken from literature. Separation of initial data into fitting data and testing data was done with randomize separation technique for the MLR methods while the PCR was done with all data. The MLR and PCR methods have been used to give the relationship between activity and descriptors. The result of MLR method is:
Η020 + Ο + Ο910 +++Δ−=5.007.17256.9- 32.329qC4.285qX7.963qC225.7qC-E0.522 83.287/1log21985450qqIC
n = 24; r = 0.942; r2 = 0.887; SE = 0.254; Fhit/Ftab = 5.586
While PCR is:
2150521.0459.0943.3/1logTTIC+−−=
n = 24; r = 0.665; r2 = 0.442; SE = 0.478; Fhit/Ftab = 2.395
It is shown that MLR method gave better output than PCR.
