Analisis hubungan kuantitatif struktur elektronik dan aktivitas antimutagen senyawa turunan benzalaseton menggunakan pendekatan Principal Component Regression

YULIANA, Dr. Harno Dwi Pranowo, M.Si

2004 | Tesis | S2 Ilmu Kimia

Telah dikaji Hubungan Kuantitatif Struktur dan Aktivitas (HKSA) pada suatu seri senyawa benzalaseton menggunakan data muatan bersih atom hasil perhitungan semi empirik PM3 dengan analisis Principal Component Regression (PCR). Pengkajian dilakukan terhadap data aktivitas antimutagen senyawa benzalaseton (dinyatakan dalam log 1/IC50), dan dipelajari sebagai fungsi linear dari variabel laten (Tx) hasil transformasi data muatan bersih atom menggunakan Principal Component Analysis (PCA). Persamaan HKSA ditentukan berdasarkan kontribusi komponen yang terpilih dan selanjutnya dianalisis PCR. Model persamaan HKSA diperoleh dalam bentuk : log 1/IC50 = 6,555 + (2,177).T1 + (2,284).T2 + (1,933).T3 Persamaan signifikan pada tingkat kepercayaan 95% dengan parameter statistik : n = 28 r = 0,766 SE = 0,245 Fhitung/Ftabel = 3,780. Hasil analisis terhadap persamaan memberikan nilai PRESS= 0,002, yang berarti bahwa antara data aktivitas antimutagen eksperimen dengan data aktivitas antimutagen teoritis terdapat penyimpangan yang relatif kecil. Dari persamaan HKSA terbaik yang diperoleh di atas telah didesain molekul baru turunan senyawa benzalaseton. Molekul baru tersebut yaitu senyawa 29, 30, 31, 32, 33, 35, 36, 37, 38, 40, 41, 42, 44, 47, 48, 49 dan 50 secara teoritis mempunyai aktivitas antimutagen yang tinggi.

Quantitative Electronic Structure Activity Relationship (QSAR) analysis of a series of benzalacetones has been investigated based on semi empirical PM3 calculation data using Principal Components Regression (PCR). Investigation has been done based on antimutagen activity from benzalacetone compounds (presented by log 1/IC50) and was studied as linear correlation with latent variables (Tx) resulted from transformation of atomic net charges using Principal component Analysis (PCA). QSAR equation was determinated based on distribution of selected components and then was analysed with PCR. The result was described by the following QSAR equation : log 1/IC50 = 6.555 + (2.177).T1 + (2.284).T2 + (1.933).T3 The equation was significant on the 95% level with statistical parameters : n = 28 r = 0.766 SE = 0.245 Fcalculation/Ftable = 3.780 and gave the PRESS result 0.002. It means that there were only a relatively few deviations between the experimental and theoretical data of antimutagenic activity. New types of benzalacetone derivative compounds were designed and their theoretical activity were predicted based on the best QSAR equation. It was found that compounds number 29, 30, 31, 32, 33, 35, 36, 37, 38, 40, 41, 42, 44, 47, 48, 49 and 50 have a relatively high antimutagenic activity.

Kata Kunci : Senyawa Turunan Benzalaseton,Antimutagen dan Struktur Elektronik