Tuberculosis (TB) remains a disease of global importance with approximately two million deaths annually worldwide. Effective treatment of TB has been hampered by the emergence of drug resistant strains of Mycobacterium tuberculosis. Natural products have a proven global history of treating TB diseases and ailments. Available vast reservoir of chemically diverse natural products that provide new templates for drug design can be scrutinized and the most efficient may be chosen by molecular docking studies with the TB proteins. In the present study, an attempt has been made to find out a potential natural product to inhibit M. tuberculosis – protein kinase B (PknB) protein by molecular docking method. Docking has been performed for around 40 natural products against M. tuberculosis – PknB protein target to determine their potentiality against TB diseases. The anti-TB ability has been analysed in terms of binding energy. The results indicate that 80% of the natural products (B.E ≥ -7 kcal/mol) under study, exhibit good anti-TB activity. It is known that most of the natural product under study is found to possess greater binding activity than that of the conventional anti-TB drugs.

中文翻译：

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计算机分析某些天然化合物作为抗结核药的功效

结核病（TB）仍然是具有全球重要性的疾病，全世界每年约有200万人死亡。结核分枝杆菌耐药菌株的出现阻碍了结核病的有效治疗。天然产物具有治疗结核病和疾病的全球公认历史。可以审查提供化学设计新模板的广泛的化学多样性天然产物的可用储库，并且可以通过与TB蛋白的分子对接研究来选择最有效的储库。在本研究中，已尝试通过分子对接法来寻找抑制结核分枝杆菌的潜在天然产物-蛋白激酶B（PknB）蛋白。已对接约40种天然产品结核分枝杆菌– PknB蛋白靶标可确定其抗结核疾病的潜力。已经根据结合能分析了抗结核能力。结果表明，所研究的80％的天然产物（BE≥-7 kcal / mol）具有良好的抗结核活性。众所周知，研究中的大多数天然产物都具有比常规抗结核药更大的结合活性。