[Application of molecular similarity method in the study of quantitative structure-retention relationship for reversed-phase high performance liquid chromatography of drugs].
Molecular similarity method was applied to the study of quantitative structure-retention relationship (QSRR) for reversed-phase high performance liquid chromatography (RP-HPLC) analysis of drugs. Based on a thorough and systematic study on the molecular structures of 162 drugs, molecular similarity method, which transformed molecular structure parameters to similarity variables, combined with artificial neural network for the study of QSRR for RP-HPLC. The good relationship module reflecting molecular structure, solvent strength and capacity factor was established. Molecular similarity method was successfully used to predict capacity factors (k') and the validation results of 7 drugs were satisfactory. The correlation coefficient of test samples was 0.996, and the residual standard error was 0.244(n = 18). The correlation coefficient of validation samples was 0.992, and the residual standard error was 0.131(n = 7). The application of molecular similarity method in the study of QSRR for RP-HPLC of drugs is satisfactory.
Yan
L B
LB
Center of Analysis and Test, China Pharmaceutical University, Nanjing 210009, China.
Xiang
B R
BR
D000632:Aminopyrine / Q000032:analysis / Q000737:chemistry; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D005544:Forecasting; D015394:Molecular Structure; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D012997:Solvents; D013420:Sulfamethoxazole / Q000032:analysis / Q000737:chemistry*; D014295:Trimethoprim / Q000032:analysis / Q000737:chemistry*
D012997:Solvents; D000632:Aminopyrine; D014295:Trimethoprim; D013420:Sulfamethoxazole