Falade Ayodeji O, Akingbasote Megan D, Adewole Kayode E, Agunloye Odunayo M, Ishola Ahmed A, Aljoundi Aimen, Elamin Ghazi, Olofinsan Kolawole A
Biotechnology, Computational Biochemistry and Phytomedicine Research Group, Department of Biochemistry, University of Medical Sciences, Ondo, Ondo State Nigeria.
Functional Foods, Nutraceuticals and Phytomedicine Unit, Department of Biochemistry, Federal University of Technology, Akure, Ondo State Nigeria.
In Silico Pharmacol. 2025 Aug 27;13(3):120. doi: 10.1007/s40203-025-00412-7. eCollection 2025.
Cinnamon and coriander plants are sources of popular spice products in different cuisines prepared by many people worldwide. The inhibitory effect of cinnamon bark and coriander seeds aqueous extracts on butyrylcholinesterase (BChE) and acetylcholinesterase (AChE) activities, and their antioxidant properties were investigated using in vitro, molecular docking and molecular dynamics (MD) computational models. Standard experimental methods were employed to determine the plant extracts' antioxidant and enzyme-inhibitory capacities. Subsequently, chemically annotated metabolites from the extracts were subjected to MD with the enzymes before the ligand-protein complexes of two compounds with the highest docking scores were subjected to MD at 300 ns. Phytochemical profiling of extracts from the plants via Gas Chromatography-Mass Spectrometry analysis revealed the presence of polyphenols, flavonoids, terpenes and their derivatives. The extracts from the plant inhibited the investigated cholinergic proteins, although no significant differences ( > 0.05) were observed in the IC values for their activities. While both extracts demonstrated good antioxidative activities, the cinnamon extract exhibited better radical scavenging and Fe-chelation abilities, while the coriander extract exhibited superior ferric-reducing properties. Amongst the chemical compounds identified from the plants' extract, chlorogenic acid with - 31.87 kcal/mol & - 39.29 kcal/mol and rutin with - 48.27 kcal/mol & - 54.37 kcal/mol MM/GBSA computed scores exhibited more negative binding affinity, thus showed potential to be the dominant inhibitors of the AChE and BChE enzymes, respectively. The 300 ns MD results revealed that the proteins' structure was stable after binding of the spice phytoconstituents. Further activity-guided isolation experiment is required to determine the spices as viable sources of these neuroprotective polyphenols.
肉桂和香菜是全球许多人烹制不同菜肴时常用香料产品的来源。使用体外、分子对接和分子动力学（MD）计算模型，研究了肉桂树皮和香菜籽水提取物对丁酰胆碱酯酶（BChE）和乙酰胆碱酯酶（AChE）活性的抑制作用及其抗氧化特性。采用标准实验方法测定植物提取物的抗氧化和酶抑制能力。随后，提取物中化学注释的代谢物在与酶进行分子动力学模拟之前，对两种对接分数最高的化合物的配体-蛋白质复合物进行300纳秒的分子动力学模拟。通过气相色谱-质谱分析对植物提取物进行植物化学分析，结果显示其中存在多酚、黄酮类化合物、萜类及其衍生物。植物提取物抑制了所研究的胆碱能蛋白，尽管其活性的半数抑制浓度（IC）值未观察到显著差异（>0.05）。虽然两种提取物都表现出良好的抗氧化活性，但肉桂提取物表现出更好的自由基清除和铁螯合能力，而香菜提取物表现出更强的铁还原特性。在从植物提取物中鉴定出的化合物中，绿原酸的MM/GBSA计算得分分别为-31.87千卡/摩尔和-39.29千卡/摩尔，芦丁的MM/GBSA计算得分分别为-48.27千卡/摩尔和-54.37千卡/摩尔，表现出更强的负结合亲和力，因此分别显示出作为AChE和BChE酶主要抑制剂的潜力。300纳秒的分子动力学模拟结果表明，香料植物成分结合后蛋白质结构稳定。需要进一步进行活性导向分离实验，以确定这些香料是否是这些具有神经保护作用的多酚的可行来源。
