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- W2894937312 abstract "Background: Nitro-derivatives of heterocyclic compounds were used as active agents against pathogenic microorganisms. A set of 4- and 5-nitroimidazole derivatives exhibiting antimicrobial activity was analyzed with the use of Quantitative Structure-Activity Relationships (QSAR) method. The study included compounds used both in documented treatment and those described as experimental. Objective: The purpose of this study was to demonstrate the common and differentiating characteristics of the above-mentioned chemical compounds alike physicochemically as well as pharmacologically based on the quantum chemical calculations and microbiological activity data. Methods: During the study PCA and MLR analysis were performed, as the types of proposed chemometric approach. The semi-empirical and ab initio level of in silico molecular modeling was performed for calculations of molecular descriptors. Results: QSAR models were proposed based on chosen descriptors. The relationship between the nitro-derivatives structure and microbiological activity data was able to class and describe the antimicrobial activity with the use of statistically significant molecular descriptors. Conclusion: The applied chemometric approaches revealed the influential features of the tested structures responsible for the antimicrobial activity of studied nitro-derivatives." @default.
- W2894937312 created "2018-10-12" @default.
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- W2894937312 date "2020-02-13" @default.
- W2894937312 modified "2023-10-18" @default.
- W2894937312 title "QSAR Analysis of Selected Antimicrobial Structures Belonging to Nitro-derivatives of Heterocyclic Compounds" @default.
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- W2894937312 doi "https://doi.org/10.2174/1570180815666181004112947" @default.
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