Abstract
In the present paper, a quantitative structure activity relationship (QSAR) has been carried out on a series of 2-methyl and 2-aminobenzimidazole derivatives to identify the lipophilicity requirements for their inhibitory activity against bacteria Sarcina lutea. The tested compounds displayed in vitro antibacterial activity and minimum inhibitory concentration (MIC) was determined for all compounds. The partition coefficients of the studied compounds were measured by the shake flask method (log P) and by theoretical calculation (Clog P). The relationships between lipophilicity descriptors and antibacterial activities were investigated and the mathematical models have been developed as a calibration models for predicting the inhibitory activity of this class of compounds. The models were validated by leave-one-out (LOO) technique as well as by the calculation of statistical parameters for the established models. Therefore, QSAR analysis reveals that lipophilicity descriptor govern the inhibitory activity of benzimidazoles studied against Sarcina lutea.
Highlights
In the present study, a quantitative structure activity relationship (QSAR) has been carried out on a series of 2-methyl and 2-aminobenzimidazole derivatives to identify the lipophilicity requirements for their inhibitory activity against bacteria Sarcina lutea
Analysis of the results indicates that the antibacterial activity exhibited by tested compounds is governed by the lipophilicity parameter, that is log P
The results of this study indicate that both shake flask log P and Clog P are equaly suitable for prediction of partition coefficient
Summary
A quantitative structure activity relationship (QSAR) has been carried out on a series of 2-methyl and 2-aminobenzimidazole derivatives to identify the lipophilicity requirements for their inhibitory activity against bacteria Sarcina lutea. The relationships between lipophilicity descriptors and antibacterial activities were investigated and the mathematical models have been developed as a calibration models for predicting the inhibitory activity of this class of compounds. The lipophilicity modifies the penetration of bioactive molecules through the apolar cell membranes This property is usually characterized by partition coefficient (log P), which is essentially determined from distribution studies of the drug between an immiscible polar and non-polar solvent pair. This quantitative descriptor of lipophilicity is one of the key determinants of pharmacokinetic properties. The main objective of this study was to derive high-quality models which would link the lipophilicity of these compounds with their antibacterial activity
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