RPTLC study of QSRR and QSAR for some benzimidazole derivatives

Abstract

Quantitative structure-retention relationships (QSRR) and quantitative structure-activity relationships (QSAR) have been used to study the chromatographic behavior and antibacterial activity of different substituted benzimidazole derivatives active against Erwinia carotovora subsp. carotovora. Linear correlations were found between retention constants, RM0, and partition coefficients, logP, calculated by use of different software products (logPHyper, CSlogP, milogP, AlogP, IAlogP, ClogP, logPKow, and XlogP). A high-quality three-variable QSRR model was derived between RM0 and lipophilicity logPKow, hydration energy, and molar volume. A QSAR model was obtained between antibacterial activity and hydration energy, molar refractivity, and CSlogP. The developed QSRR and QSAR models were cross-validated by the high Q 2 values obtained by the leave-one-out method. © 2008 Akadémiai Kiadó.