Abstract

Norfloxacin (I) and its 1,3,4-oxadiazole, thiazolidin-4-one, 1,3,4-oxadiazoline, 1,2,4-triazole, Schiff’s base, hydrazide and 1,3,4-thiadiazole analogues (II–VIII), were screened for drug-likeness using molinspiration chemoinformatics software, and found that only (I–IV) and (VI), were possessed the bioactivity score in the zone of an active drug molecule. Then the analogues (II–VIII) lead to the synthesis and characterization by spectroscopic methods such as FT-IR, NMR (¹H and ¹³C), and Mass spectroscopy, etc. Moreover, the antimicrobial assessment was performed using the methods of disc diffusion and serial dilutions and the findings revealed that the analogue (VI–VIII) have been found to express better antibacterial effects than the reference drug norfloxacin (I). The MTT assay was also carried out to assess the toxic effects of norfloxacin and its analogues (I–VIII), against HepG2 cells and found to be less toxic, with percent viability of the cells in the range of 71–75% at 100 µM. Molecular docking studies were performed using AutoDock Tools-1.5.6, against the receptor GlcN-6P (2VF5), to estimate the extent of hydrogen bonding and binding affinities. Hydrogen bonding was not observed in accordance with the experimental findings, while good binding affinities were observed in the range of –5.6 to 7.7 kcal/mole.

中文翻译：

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诺氟沙星类似物：药物相似性，合成，生物学和分子对接评估

摘要

诺氟沙星（I）及其1,3,4-恶二唑，噻唑烷-4-酮，1,3,4-恶二唑啉，1,2,4-三唑，席夫碱，酰肼和1,3,4-噻二唑类似物（使用molinspiration化学信息学软件对II - VIII）进行了药物相似性筛选，发现只有（I - IV）和（VI）在活性药物分子区域具有生物活性评分。然后，类似物（II – VIII）通过光谱法（例如FT-IR，NMR（¹ H和¹³此外，使用盘片扩散和连续稀释的方法进行了抗菌评估，研究结果表明，已发现类似物（VI – VIII）比参考药物诺氟沙星具有更好的抗菌作用。 （我）。还进行了MTT分析以评估诺氟沙星及其类似物的毒性作用（I – VIII）对HepG2细胞的毒性较小，在100 µM时细胞存活率范围为71–75％。使用AutoDock Tools-1.5.6针对受体GlcN-6P（2VF5）进行了分子对接研究，以评估氢键合和结合亲和力的程度。根据实验结果未观察到氢键，而在–5.6至7.7 kcal / mole的范围内观察到了良好的结合亲和力。