PREDIKSI POTENSI ANTIKANKER SENYAWA TURUNAN XANTHON MENGGUNAKAN HUBUNGAN KUANTITATIF STRUKTUR DAN AKTIVITAS (HKSA) - Male, Yusthinus; Sutapa, I Wayan; Pusung, Yulian A. D. (Sam Ratulangi University, 2018)
ABSTRAK Telah dilakukan penelitian untuk memprediksi potensi antikanker senyawa turunan xanthon menggunakan hubungan kuantitatif struktur dan aktivitas (HKSA) (Quantitative Structure Activity Relationship-QSAR) dengan deskriptor elektronik berupa muatan bersih atom, momen dipol, polarisabilitas, energi HOMO-LUMO, dan Log P yang dihitung menggunakan metode semi empirik PM3. Hasil analisis HKSA menunjukan bahwa model persamaan HKSA terbaik adalah Log IC50 = 18,730 + (-1,042.qC1) + (1,633.qC2) + (3,369.qC3) + (1,257.qC4) + (29,759.qC8) + (53,543.qC9) + (2,337.qC10) + (-0,161.momen dipol) + (1.550.Ehomo) + (-2,919.Elumo) +(0,140.Polarisabilitas) + (0.892. Log P) (n=27; r=0,997; r2=0,993; SE=0,08530; Fhitung/Ftabel=9,1588; PRESS= 50,04021). Penelitian ini menunjukkan bahwa pusat aktif senyawa turunan xanthon terletak pada atom karbon C1, C2, C3, C4 C8, C9 dan C10 sehingga modifikasi substituen pada posisi-posisi ini akan memberikan dampak signifikan terhadap aktifitas antikanker senyawa turunan xanthon ABSTRACT The research has been done to predict anti cancer potential of xanthon derivative compounds using Quantitative Structure Activity Relationship (QSAR) with electronic descriptor such as : atomic net charge, dipole moment, polarizability, HOMO-LUMO energy and Log P were calculated by semi-empirical PM3 method. The best QSAR model equation were determined from analysis of multiple linear regression. The result of QSAR analysis shows that best QSAR model equation is Log IC50 = 18,730 + (-1,042.qC1) + (1,633.qC2) + (3,369.qC3) + (1,257.qC4) + (29,759.qC8) + (53,543.qC9) + (2,337.qC10) + (-0,161.momen dipol) + (1.550.Ehomo) + (-2,919.Elumo) +(0,140.Polarisabilitas) + (0.892. Log P) (n=27; r=0,997; r2=0,993; SE=0,08530; Fcal/Ftable=9,1588; PRESS= 50,04021). This research also shows that active site of the xanthon derivatives is located on carbon atom C1, C2, C3, C4 C8, C9 and C10 so that the modification of the substituents in these positions will have a significant impact on the anticancer activity of xanthon derivatives.