Density Functional Theory for QSAR Antioxidant Compound Myristicin Derivatives

This research was conducted to determine the molecular structure modeling and quantitative relationship of activity (QSAR) substituted myristicin derivatives with electron donor groups such as -C6H5 (M1), -NH2 (M2), -Cl (M3), -F (M4), -H (M5). The results geometry optimization DFT (Density Fractal Theory) method or density functional calculations calculated level B3LYP/6-31G each obtained total energy compound M1- M5: M1: 175.49 kcal/mol M2: 132.707 kcal/mol, M3: 115.701 M4: 116.048 121.377 kcal/mol. Determining between descriptors antioxidant (IC50) for basic compounds five carried out using SPSS 21. correlation analysis showed that there a activity. best QSAR equation model is done by analyzing multiple linear multilinear regression IBM are: Log P = -2.600 + (0.006) IW- (1.558) qC8 - (6.532) EHOMO (0.014) PSA (0.133) MD n 6, R 1.000, R2 0.926, SE 0.