Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Amapá, Macapá 68902-280, Brazil.
Laboratory of Drugs Research, Biology and Healthy Sciences Department, Pharmacy Faculty, Federal University of Amapá, Rod. JK, km 02, Amapá, Macapá 68902-280, Brazil.
Molecules. 2022 Feb 28;27(5):1584. doi: 10.3390/molecules27051584.
Some significant compounds present in annatto are geranylgeraniol and tocotrienols. These compounds have beneficial effects against hyperlipidemia and chronic diseases, where oxidative stress and inflammation are present, but the exact mechanism of action of such activities is still a subject of research. This study aimed to evaluate possible mechanisms of action that could be underlying the activities of these molecules. For this, in silico approaches such as ligand topology (PASS and SEA servers) and molecular docking with the software GOLD were used. Additionally, we screened some pharmacokinetic and toxicological parameters using the servers PreADMET, SwissADME, and ProTox-II. The results corroborate the antidyslipidemia and anti-inflammatory activities of geranylgeraniol and tocotrienols. Notably, some new mechanisms of action were predicted to be potentially underlying the activities of these compounds, including inhibition of squalene monooxygenase, lanosterol synthase, and phospholipase A. These results give new insight into new mechanisms of action involved in these molecules from annatto and Chronic.
胭脂树中存在一些重要的化合物，如香叶基香叶醇和生育三烯酚。这些化合物对高脂血症和慢性病有有益的影响，在这些疾病中存在氧化应激和炎症，但这些活性的确切作用机制仍然是研究的主题。本研究旨在评估可能的作用机制，这些机制可能是这些分子活性的基础。为此，使用了配体拓扑（PASS 和 SEA 服务器）和分子对接软件 GOLD 等计算方法。此外，我们还使用了 PreADMET、SwissADME 和 ProTox-II 服务器筛选了一些药代动力学和毒理学参数。结果证实了香叶基香叶醇和生育三烯酚的抗高血脂和抗炎活性。值得注意的是，预测了一些新的作用机制可能是这些化合物活性的潜在基础，包括抑制鲨烯单加氧酶、羊毛甾醇合酶和磷脂酶 A。这些结果为胭脂树和慢性疾病中这些分子的新作用机制提供了新的见解。
