In silico molecular docking is an efficient technique for drug design that predicts the optimized orientation of the ligand against a specific drug target. This is a cost-effective and time-saving technique that requires limited manpower. Nonsteroidal anti-inflammatory drugs (NSAIDs) are commonly prescribed drugs in various prescriptions. The drawbacks with NSAIDs in its long-term usage are gastric irritation, bleeding, and perforation. Prodrug approach is a commonly used method to overcome these side effects. In this study, the reported prodrugs of mefenamic acid were utilized to validate the molecular docking simulation process by comparing obtained in silico results with the reported in vivo results. The molecules were evaluated for their binding affinity against human cyclooxygenase-2 enzyme as well as their pharmacokinetics profile is predicted on the basis of Lipinski's and Veber rule. The in silico result showed high degree similarity with experimental results. This confirms the efficiency and reliability of the molecular docking technique for identification of potential lead compounds.

中文翻译：

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分子对接和计算机模拟确定甲芬那酸前药是人环加氧酶2抑制剂。

计算机分子对接是一种用于药物设计的有效技术，可预测配体针对特定药物靶标的最佳方向。这是一种经济高效且省时的技术，需要有限的人力。非甾体抗炎药（NSAID）是各种处方中常用的处方药。长期使用NSAID的缺点是刺激胃，出血和穿孔。前药方法是克服这些副作用的常用方法。在这项研究中，已报道的甲芬那酸前药被用于通过比较获得的计算机模拟结果与已报道的体内结果来验证分子对接模拟过程。评价这些分子对人环加氧酶-2酶的结合亲和力，并根据Lipinski氏和Veber法则预测其药代动力学。电脑模拟结果与实验结果高度相似。这证实了分子对接技术用于识别潜在铅化合物的效率和可靠性。