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Synthesis, Antimicrobial Activity and Docking Studies of Novel 8-Chloro-quinolones

机译:新型8-氯喹诺酮类化合物的合成,抗菌活性和对接研究

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摘要

This paper presents experimental data regarding the synthesis of several quinolone derivatives. These compounds have been analyzed through physico-chemical techniques (elemental analysis, H-1-NMR,C-13-NMR, FT IR). The quinolone compounds were evaluated for "in vitro" activity by determination minimum inhibitory concentration against a varia of microorganisms. Molecular, topological, conformational characteristics on 3D quinolones optimized structure were calculated using Spartan 14 Software. Molecular docking approach, using CLC Drug Discovery Workbench Software was conducted in order to achieve accurate predictions on optimized conformation for both, the quinolone (as ligand) and their target receptor protein to form a stable complex, which is potentially able to improve quinolone biological activity.
机译:本文介绍了有关几种喹诺酮衍生物合成的实验数据。这些化合物已通过理化技术(元素分析,H-1-NMR,C-13-NMR,FT IR)进行了分析。通过确定针对多种微生物的最小抑制浓度来评价喹诺酮化合物的“体外”活性。使用Spartan 14软件计算了3D喹诺酮优化结构的分子,拓扑,构象特征。进行了分子对接方法,使用CLC药物发现工作台软件,以便对喹诺酮(作为配体)及其靶受体蛋白的最佳构象进行准确预测,以形成稳定的复合物,从而有可能改善喹诺酮的生物活性。

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