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Exploring the anti-gout potential of sunflower receptacles alkaloids: A computational and pharmacological analysis
Computers in Biology and Medicine ( IF 7.0 ) Pub Date : 2024-03-11 , DOI: 10.1016/j.compbiomed.2024.108252 Kaiyu Wang 1 , Huizi Cui 1 , Kaifeng Liu 2 , Qizheng He 2 , Xueqi Fu 1 , Wannan Li 1 , Weiwei Han 2
Computers in Biology and Medicine ( IF 7.0 ) Pub Date : 2024-03-11 , DOI: 10.1016/j.compbiomed.2024.108252 Kaiyu Wang 1 , Huizi Cui 1 , Kaifeng Liu 2 , Qizheng He 2 , Xueqi Fu 1 , Wannan Li 1 , Weiwei Han 2
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Gout, a painful condition marked by elevated uric acid levels often linked to the diet's high purine and alcohol content, finds a potential treatment target in xanthine oxidase (XO), a crucial enzyme for uric acid production. This study explores the therapeutic properties of alkaloids extracted from sunflower (Helianthus annuus L.) receptacles against gout. By leveraging computational chemistry and introducing a novel R-based clustering algorithm, “TriDimensional Hierarchical Fingerprint Clustering with Tanimoto Representative Selection (3DHFC-TRS)," we assessed 231 alkaloid molecules from sunflower receptacles. Our clustering analysis pinpointed six alkaloids with significant gout-targeting potential, particularly emphasizing the fifth cluster's XO inhibition capabilities. Through molecular docking and the BatchDTA prediction model, we identified three top compounds—2-naphthylalanine, medroxalol, and fenspiride—with the highest XO affinity. Further molecular dynamics simulations assessed their enzyme active site interactions and binding free energies, employing MM-PBSA calculations. This investigation not only highlights the discovery of promising compounds within sunflower receptacle alkaloids via LC-MS but also introduces medroxalol as a novel gout treatment candidate, showcasing the synergy of computational techniques and LC-MS in drug discovery.
中文翻译：
探索向日葵花托生物碱的抗痛风潜力：计算和药理学分析
痛风是一种以尿酸水平升高为特征的疼痛性疾病，通常与饮食中的高嘌呤和酒精含量有关，痛风在黄嘌呤氧化酶 (XO) 中找到了潜在的治疗目标，黄嘌呤氧化酶是尿酸生成的关键酶。本研究探讨了从向日葵（Helianthus annuus L.）花托中提取的生物碱对痛风的治疗特性。通过利用计算化学并引入一种新颖的基于 R 的聚类算法“谷本代表性选择的三维层次指纹聚类 (3DHFC-TRS)”，我们评估了来自向日葵花托的 231 种生物碱分子。我们的聚类分析确定了 6 种具有显着痛风靶向作用的生物碱潜力，特别强调第五簇的 XO 抑制能力，通过分子对接和 BatchDTA 预测模型，我们确定了三种具有最高 XO 亲和力的顶级化合物：2-萘丙氨酸、甲羟沙洛和芬司匹利。这项研究不仅强调了通过 LC-MS 在向日葵花托生物碱中发现了有前景的化合物，而且还介绍了甲羟沙洛作为一种新型痛风治疗候选药物，展示了计算技术和 LC- 的协同作用。药物发现硕士。
更新日期：2024-03-11
中文翻译：
探索向日葵花托生物碱的抗痛风潜力：计算和药理学分析
痛风是一种以尿酸水平升高为特征的疼痛性疾病，通常与饮食中的高嘌呤和酒精含量有关，痛风在黄嘌呤氧化酶 (XO) 中找到了潜在的治疗目标，黄嘌呤氧化酶是尿酸生成的关键酶。本研究探讨了从向日葵（Helianthus annuus L.）花托中提取的生物碱对痛风的治疗特性。通过利用计算化学并引入一种新颖的基于 R 的聚类算法“谷本代表性选择的三维层次指纹聚类 (3DHFC-TRS)”，我们评估了来自向日葵花托的 231 种生物碱分子。我们的聚类分析确定了 6 种具有显着痛风靶向作用的生物碱潜力，特别强调第五簇的 XO 抑制能力，通过分子对接和 BatchDTA 预测模型，我们确定了三种具有最高 XO 亲和力的顶级化合物：2-萘丙氨酸、甲羟沙洛和芬司匹利。这项研究不仅强调了通过 LC-MS 在向日葵花托生物碱中发现了有前景的化合物，而且还介绍了甲羟沙洛作为一种新型痛风治疗候选药物，展示了计算技术和 LC- 的协同作用。药物发现硕士。
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