Benzimidazole nucleus considered as an important scaffold for developing drug candidates against a wide spectrum of diseases. Adenosine deaminase (ADA), an enzyme present in purine metabolic pathway, has a significant role in inflammatory and malignant diseases and hence it is considered as a major target for drug development. The present study investigates ADA inhibitory potential of selected benzimidazole derivatives by using in silico and in vitro methods. Molecular docking and dynamics simulations have been carried out to identify potential ADA activesite binders from benzimidazole derivatives. Compounds having strong binding affinities were selected for enzyme inhibition assays and fluorescent binding studies. The results showed that the pyridinyl and butyl derivatives of benzimidazole possess significant ADA inhibitory potential.The study proposes these compounds can be used as potent candidates for developing ADA inhibitor drugs.

中文翻译：

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在计算机上和体外验证某些苯并咪唑衍生物作为腺苷脱氨酶抑制剂

苯并咪唑核被认为是开发针对多种疾病的候选药物的重要支架。嘌呤代谢途径中存在的一种酶腺苷脱氨酶（ADA）在炎症和恶性疾病中具有重要作用，因此被视为药物开发的主要目标。本研究通过计算机和体外研究对选定的苯并咪唑衍生物的ADA抑制潜力方法。已经进行了分子对接和动力学模拟，以从苯并咪唑衍生物中识别出潜在的ADA活性位点粘合剂。选择具有强结合亲和力的化合物用于酶抑制测定和荧光结合研究。结果表明，苯并咪唑的吡啶基和丁基衍生物具有明显的ADA抑制潜力。研究表明，这些化合物可用作开发ADA抑制剂药物的有效候选物。