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Studi Hubungan Kuantitatif Struktur-Aktivitas (HKSA) Inhibitor Enzim

Aldosa Reduktase (ALR2) Senyawa Turunan Quinoxalinon pada Komplikasi


Diabetes Mikrovaskular

ISTAR FEBRIANTI
F1F1 12 036

ABSTRAK

Telah dilakukan analisis hubungan kuantitatif struktur-aktivitas (HKSA)


inhibitor aldosa reduktase (ALR2) senyawa turunan quinoxalinon dengan substitusi
gugus hidroksil fenolik pada rantai samping C3. Penelitian ini bertujuan untuk
memperoleh model persamaan HKSA yang dapat digunakan untuk memprediksi
aktivitas inhibisi ALR2 senyawa turunan quinoxalinon. Sebanyak 29 senyawa data
sets turunan quinoxalinon dianalisis menggunakan program MOE 2009.10 dan
IBM SPSS Statistic. Validasi persamaan dilakukan dengan LOO dan menghitung
nilai RMSD test sets. Model persamaan HKSA terbaik adalah Log IC50 = 2,505 +
0,515 [logP(o/w)] + 0,260 [logS] + 0,013 [Vol] + 1,02x10-5 [AM1_Eele]. Model
persamaan tersebut telah memenuhi parameter statistik dengan nilai R = 0,943; R2
= 0,888; SE = 0,214; rasio Fhitung/Ftabel = 11,418; q2 = 0,816; RMSD = 0,1889.

Kata kunci : HKSA, quinoxalinon, inhibitor ALR2


Quantitative Structure-Activity Relationship (QSAR) Study of Enzyme Aldose Reductase
Inhibitors (ALR2) of Quinoxalinone Derivatives on Diabetic Microvascular Complications

ISTAR FEBRIANTI
F1F1 12 036

ABSTRACT

Quantitative structure-activity relationship (QSAR) study of enzyme aldose reductase


inhibitors (ALR2) of quinoxalinone derivatives with substituted a phenolic hydroxyl group to the
aromatic ring of the C3 side chain was analyzed. The purpose of this research was to obtain a good
QSAR equation model that can be used to predict ALR2 inhibition activity of other quinoxalinon
derivatives. A total of 29 data sets of quinoxalinon derivatives were analyzed using MOE 2009
and IBM SPSS Statistic. QSAR models were validated by leave one out cross validated R2 (LOO
q2) and RMSD value of test sets. The best QSAR equation model is Log IC50 = 2,505 + 0,515
[logP(o/w)] + 0,260 [logS] + 0,013 [Vol] + 1,02x10-5 [AM1_Eele]. The model has qualified
Statistical parameters where R = 0,943; R2 = 0,888; SE = 0,214; Fcount/Ftable = 11,418; q2 = 0,816;
RMSD = 0,1889.

Keywords: QSAR, quinoxalinon, ALR2 inhibitor