Naproxen (NAP) is one of the commonly used nonselective Cycloxygenase (COX) inhibitors. It is a choice of drug for anti-inflammatory activity by subsiding the generation of the inflammatory components called prostaglandins. The common problem associated with the NAP is gastrointestinal toxicity. It may cause ulceration or stomach bleeding. In this study, the different derivatives of NAP were designed by using phytophenols with the aim that they exert the antioxidant activity and have the potential to reduce ulcer formation. The lead molecules were designed by molecular docking-based virtual screening against human COX-2 enzyme through AutoDock. Then these derivatives were screened for pharmacokinetic profiling by considering Lipinski's filter. The potent and safe molecule was identified by pharmacokinetics and toxicity evaluation. The potent compound was synthesized in the laboratory, purified, characterized, and its pharmacological activities were evaluated. The resultant compound was found to be equipotent and less toxic than the parent compound.

中文翻译：

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新型萘普生衍生物的计算设计和生物学描述。

萘普生 (NAP) 是常用的非选择性环氧合酶 (COX) 抑制剂之一。通过抑制称为前列腺素的炎症成分的产生，它是一种具有抗炎活性的药物选择。与 NAP 相关的常见问题是胃肠道毒性。它可能会导致溃疡或胃出血。在这项研究中，NAP 的不同衍生物是通过使用植物酚设计的，目的是发挥抗氧化活性并具有减少溃疡形成的潜力。先导分子是通过 AutoDock 通过基于分子对接的针对人类 COX-2 酶的虚拟筛选设计的。然后通过考虑 Lipinski 过滤器筛选这些衍生物的药代动力学分析。通过药代动力学和毒性评估鉴定了有效且安全的分子。该强效化合物在实验室合成、纯化、表征并评价其药理活性。发现所得化合物与母体化合物等效且毒性较小。