INTRODUCTION Mycobacterium tuberculosis has instigated a serious challenge toward the effective treatment of tuberculosis. The reoccurrence of the resistant strains of the disease to accessible drugs/medications has mandate for the development of more effective anti-tubercular agents with efficient activities. Time expended and costs in discovering and synthesizing new hypothetical drugs with improved biological activity have been a major challenge toward the treatment of multidrug resistance strain M. tuberculosis (TB). Meanwhile, to solve the stated problem, a new approach i.e. QSAR which establish connection between novel drugs with a better biological against M. tuberculosis is adopted. METHODS The anti-tubercular model established in this study to forecast the biological activities of some anti-tubercular compounds selected and to design new hypothetical drugs is subjective to the molecular descriptors; MATS7s, SM1_DzZ, SpMin4_Bhv, TDB3v and RDF70v. Ligand-receptor interactions between quinoline derivatives and the receptor (DNA gyrase) was carried out using molecular docking technique by employing the PyRx virtual screening software and discovery studio visualizer software. Furthermore, docking study indicates that compound 20 of the derivatives with promising biological activity has the utmost binding energy of -17.79 kcal/mol. RESULTS Meanwhile, the interaction of the standard drug; isoniazid with the target enzyme was observed with the binding energy -14.6 kcal/mol which was significantly lesser than the binding energy of the ligand (compound 20). Therefore, compound 20 served as a template structure to design compounds with more efficient activities. Among the compounds designed; compounds 20p was observed with better anti-tubercular activities with more prominent binding affinities of - 24.3kcal/mol. CONCLUSION The presumption of this research aid the medicinal chemists and pharmacist to design and synthesize a novel drug candidate against tuberculosis. Moreover, in-vitro and in-vivo test could be carried out to validate the computational results.

中文翻译：

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通过 QSAR 方法进行抗结核建模，计算机设计和虚拟对接筛选针对 DNA 促旋酶蛋白设计的假设抑制剂。

引言 结核分枝杆菌对结核病的有效治疗提出了严峻挑战。该疾病的耐药菌株对可获得的药物/药物的再次出现要求开发具有有效活性的更有效的抗结核药物。发现和合成具有改善的生物活性的新假设药物所花费的时间和成本一直是治疗多药耐药菌株结核分枝杆菌 (TB) 的主要挑战。同时，为了解决上述问题，采用了一种新的方法，即QSAR，它在具有更好生物抗结核分枝杆菌的新药之间建立联系。方法本研究建立的抗结核模型用于预测某些抗结核化合物的生物学活性并设计新的假设药物，该模型受分子描述符的影响；MATS7s、SM1_DzZ、SpMin4_Bhv、TDB3v 和 RDF70v。使用 PyRx 虚拟筛选软件和发现工作室可视化软件，使用分子对接技术进行喹啉衍生物和受体（DNA 促旋酶）之间的配体-受体相互作用。此外，对接研究表明，具有良好生物活性的衍生物化合物20的最大结合能为-17.79 kcal/mol。结果同时，标准药物的相互作用；观察到异烟肼与靶酶的结合能为-14。6 kcal/mol，明显低于配体（化合物 20）的结合能。因此，化合物 20 作为模板结构来设计具有更有效活性的化合物。在设计的化合物中；观察到化合物20p具有更好的抗结核活性，结合亲和力更显着，为-24.3kcal/mol。结论本研究的假设有助于药物化学家和药剂师设计和合成抗结核病的新候选药物。此外，可以进行体外和体内测试来验证计算结果。观察到化合物20p具有更好的抗结核活性，结合亲和力更显着，为-24.3kcal/mol。结论本研究的假设有助于药物化学家和药剂师设计和合成抗结核病的新候选药物。此外，可以进行体外和体内测试来验证计算结果。观察到化合物20p具有更好的抗结核活性，结合亲和力更显着，为-24.3kcal/mol。结论本研究的假设有助于药物化学家和药剂师设计和合成抗结核病的新候选药物。此外，可以进行体外和体内测试来验证计算结果。