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Molecular docking, DFT studies, and anti-inflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla
Journal of Biomolecular Structure and Dynamics ( IF 2.7 ) Pub Date : 2023-09-14 , DOI: 10.1080/07391102.2023.2258402
Taghrid S AlOmar 1 , Abdur Rauf 1, 2 , Umer Rashid 3 , Sehrish Sarfaraz 3 , Khurshid Ayub 3 , Fahad Hussain 3 , Najla Almasoud 1 , Abdulaziz S AlOmar 4 , Gauhar Rehman 5 , Zubair Ahmad 2 , Naveed Muhammad 6 , Zafar Ali Shah 7
Affiliation  

Abstract

In recent years, there has been growing interest in exploring natural compounds with anti-inflammatory properties for potential therapeutic applications. This study focuses on investigating the anti-inflammatory potential of peshawaraquinone (PAQ), a compound isolated from Fernandoa adenophylla, which is known for its local use in pain relief. We aim to evaluate the efficacy of peshawaraquinone in both in vitro and in vivo models and gain insights into its mode of action. In the in vitro Human red blood cell (HRBC) assay, various concentrations of peshawaraquinone were tested for their ability to inhibit the hemolysis of red blood cells, a well-established indicator of anti-inflammatory activity. The results demonstrated a maximum percent inhibition of 79.69 at a concentration of 100 µM, indicating significant anti-inflammatory potential. Furthermore, the in vivo xylene-induced ear edema model was employed to assess the compound’s efficacy in reducing inflammation. Xylene was topically applied to the ear to induce edema, and peshawaraquinone was administered to evaluate its inhibitory effects. The findings revealed a substantial 74.19% reduction in ear edema, accompanied by decreased ear thickness and histopathological improvements, such as inhibited cell infiltration and epidermal hyperplasia. To gain further insights into the compound’s mechanism of action, density functional theory (DFT) calculations were performed to investigate its spectroscopic characteristics and geometric properties. Additionally, docking studies were conducted on key targets involved in inflammation, including COX-1 and COX-2. In conclusion, this study showcases the significant anti-inflammatory potential of peshawaraquinone, offering promising prospects for its use as a natural anti-inflammatory agent. The results from both in vitro and in vivo models, as well as the mechanistic insights gained from computational analyses, provide a solid basis for further exploration of peshawaraquinone’s therapeutic applications.

Communicated by Ramaswamy H. Sarma



中文翻译:

费尔南多亚腺叶白沙瓦醌的分子对接、DFT研究和抗炎评价

摘要

近年来,人们对探索具有抗炎特性的天然化合物的潜在治疗应用越来越感兴趣。这项研究的重点是研究白沙瓦拉醌 (PAQ) 的抗炎潜力,这是一种从费尔南多亚腺叶中分离出来的化合物,因其局部用于缓解疼痛而闻名。我们的目的是评估白沙瓦拉醌在体外体内模型中的功效,并深入了解其作用模式。在体外人红细胞 (HRBC) 测定中,测试了不同浓度的白沙瓦拉醌抑制红细胞溶血的能力,红细胞溶血是公认的抗炎活性指标。结果表明,浓度为 100 µM 时的最大抑制百分比为 79.69,表明具有显着的抗炎潜力。此外,采用体内二甲苯诱导的耳水肿模型来评估该化合物减轻炎症的功效。将二甲苯局部涂抹在耳朵上以引起水肿,并施用白沙瓦拉醌以评估其抑制效果。研究结果显示,耳部水肿显着减少 74.19%,同时耳部厚度减少,组织病理学改善,例如细胞浸润和表皮增生受到抑制。为了进一步了解该化合物的作用机制,进行了密度泛函理论(DFT)计算来研究其光谱特征和几何特性。此外,还对涉及炎症的关键靶点进行了对接研究,包括COX-1和COX-2。总之,这项研究展示了白沙瓦拉醌的显着抗炎潜力,为其作为天然抗炎剂的使用提供了广阔的前景。体外体内模型的结果,以及从计算分析中获得的机制见解,为进一步探索白沙瓦拉醌的治疗应用提供了坚实的基础。

拉马斯瓦米·萨尔马 (Ramaswamy H. Sarma) 通讯

更新日期:2023-09-14
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