MAP kinase is one of the important targets in the treatment of osteoarthritis, inflammation and cancer. Many p38 inhibitors with diverse chemical structures and modes of protein interaction have been designed on the basis of their ability to compete with ATP site or allosteric site for binding to MAP Kinase. This study involves the molecular docking of benzimidazoles containing 4H-chrome-4-one derivatives as potent inhibitors of the MAP kinase enzyme. The compounds were computationally designed and optimized with the molecular docking to investigate the interactions between the target compounds and the amino acid residues of the MAP Kinase. The inhibitory activities against human MAP kinase enzyme were investigated by molecular docking using the Autodock and discovery studio software. All the designed compounds were shown good binding energy when compared with the binging energies of standard drug Imatinib (anti-cancer). Among all the designed compounds, compound D1 and D6 have higher binding energy values when compared to standard drug. Here we also studied the molecular properties of designed compound using Molinspiration software. Further, we planned to synthesis these benzimidazole derivatives and screen for in-vitro and in-vivo of anti-cancer activity.

中文翻译：

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通过计算机方法鉴定含有 4H-chromen-4-one 衍生物的苯并咪唑作为潜在的 MAP 激酶抑制剂

MAP激酶是治疗骨关节炎、炎症和癌症的重要靶点之一。许多具有不同化学结构和蛋白质相互作用模式的 p38 抑制剂是基于它们与 ATP 位点或变构位点竞争结合 MAP 激酶的能力而设计的。这项研究涉及苯并咪唑的分子对接，其中含有 4H-chrome-4-one 衍生物作为 MAP 激酶的有效抑制剂。通过分子对接对化合物进行计算设计和优化，以研究目标化合物与 MAP 激酶的氨基酸残基之间的相互作用。使用 Autodock 和 discovery studio 软件通过分子对接研究对人 MAP 激酶的抑制活性。与标准药物伊马替尼（抗癌）的结合能相比，所有设计的化合物都显示出良好的结合能。在所有设计的化合物中，化合物 D1 和 D6 与标准药物相比具有更高的结合能值。在这里，我们还使用 Molinspiration 软件研究了设计化合物的分子特性。此外，我们计划合成这些苯并咪唑衍生物并在体外和体内筛选抗癌活性。