4-喹啉腙类抗结核药物的回归分析与对接研究

C. V. Bisen, M. R. Patle, R. Patle
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引用次数: 0

摘要

在本研究中,一开始将已知生物学性质的分子作为已知的一组进行回归分析模型的构建。利用Datawarrior软件计算已知集合的描述符。设计、改进了新型取代4-肼基喹啉分子,并计算了其描述符。并利用回归分析模型确定了这些新分子的生物活性。同时,通过分子对接方法对1QPQ和1KNC进行了抑制研究,验证了这些分子的治疗性。因此,可以得出结论,这些部分在进一步的研究中可能明显是治疗结核分枝杆菌的代表。
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Regression Analysis and Docking Study of 4-Quinolylhydrazone Based Compounds as Antituberculosis Agents
In present study, at the beginning, the molecules whose biological properties are known are well-thought-out as a known set for regression analysis model building purpose. Using the Datawarrior software the descriptors were calculated for known set. Novel substituted 4-hydrazinylqunoline molecules were designed, improved and their descriptors were calculated. Morever, the regression analysis model was used to determine the biological activities of these new molecules. Along with this, the inhibition studies for 1QPQ and 1KNC by molecular docking method were also carried out to validate the therapeutic nature of these molecules. Accordingly, it can be concluded that these moieties on further studies may evident to be therapeutic representative against Mycobacterium tuberculosis.
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