Time consumed and expenses in discovering and synthesizing new hypothetical drugs with improved biological activity have been a major challenge toward the treatment of multi-drug-resistant strain Mycobacterium tuberculosis (TB). To solve the above problem, quantitative structure activity relationship (QSAR) is a recent approach developed to discover novel agents with better biological activity against M. tuberculosis. A validated QSAR model was developed in this study to predict the biological activities of some anti-tubercular compounds and to design new hypothetical drugs is influenced with the molecular descriptors, AATS7s, VR1_Dzi, VR1_Dzs, SpMin7_Bhe, and TDB8e, which has been validated through internal and external validation test. Prior to high anti-tubercular activity of the lead compound, compound 17 served as a template structure to design compounds with improved activity. Among the compounds designed, compounds 17i, 17j, and 17n were observed with improved anti-tubercular activities which ranges from 8.8981 to 9.0377 pBA. The outcome of this research is recommended for pharmaceutical and medicinal chemists to synthesis and carry out an in vivo and in vitro screening for the proposed designed compounds in order to substantiate the computational findings.

中文翻译：

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一些新型的假设化合物作为抗结核分枝杆菌的重要抑制剂的计算模型和基于配体的设计

发现和合成具有改善的生物活性的新的假想药物所花费的时间和费用一直是治疗耐多药结核分枝杆菌（TB）的主要挑战。为了解决上述问题，定量结构活性关系（QSAR）是开发来发现对结核分枝杆菌具有更好生物活性的新型药物的最新方法。本研究中开发了一个经过验证的QSAR模型，以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，并受到分子描述符AATS7s，VR1_Dzi，VR1_Dzs，SpMin7_Bhe和TDB8e的影响，这些已通过内部验证和外部验证测试。在铅化合物具有高抗结核活性之前，化合物17用作设计具有改进活性的化合物的模板结构。在设计的化合物中，观察到化合物17i，17j和17n具有改进的抗结核活性，范围为8.8981至9.0377 pBA。建议这项研究的结果供药物和药用化学家合成，并为所设计的化合物进行体内和体外筛选，以证实计算结果。