{"title":"沙特阿拉伯塔伊夫地区薰衣草叶提取物的气相色谱-质谱分析和分子对接研究","authors":"Hanan Ramadan Hamad Mohamed, N. Hussien","doi":"10.18805/ijar.bf-1808","DOIUrl":null,"url":null,"abstract":"Background: Lavandula dentata is recognized for its therapeutic properties and has been traditionally used in various medicinal applications. Monoamine oxidases (MAOs) are critical for neurotransmitters breaking down; therefore, their inhibitors treat neurodegenerative disorders such as Alzheimer, Parkinson and amyotrophic lateral sclerosis diseases. Methods: The current study was done to analyze the bioactive compounds present in the methanolic extract of Lavandula dentata of Taif region, Saudi Arabia using Gas Chromatography-Mass Spectrometry (GC-MS) analysis. In addition, computational analysis using SwissADME and ProTox-II was used to predict the physicochemical and biological activities and predicted toxicity of four selected components from lavender extract. Moreover, linalool and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid were selected for the molecular docking of Monoamine Oxidase A. Result: GC-MS analysis revealed a diverse array of bioactive compounds, including but not limited to linalool, retinal, chromene-2-one and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid, which are known for their pharmacological activities such as antimicrobial, anti-inflammatory and anxiolytic effects. In silico analysis has assumed that linalool is safe with a predicted toxicity LD50 2200 mg/kg (Class: 5). The docking affinity score of linalool to Monoamine Oxidase A is -24.4 and appears more stable in the docking site box due to the presence of nine hydrophobic interactions. Collectively this study contributes to the understanding of the chemical profile of Lavandula dentata and highlights its suitability for pharmaceutical and therapeutic applications along with exploring the specific bioactivities and potential synergistic effects of these compounds. In particular, linalool emerges as a promising bioactive compound in neurodegenerative disorders therapy through Monoamine oxidase A inhibition.\n","PeriodicalId":507727,"journal":{"name":"Indian Journal of Animal Research","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"GC-MS Analysis and Molecular Docking Studies of Lavandula dentata Leaves Extract of Taif Region, Saudi Arabia\",\"authors\":\"Hanan Ramadan Hamad Mohamed, N. Hussien\",\"doi\":\"10.18805/ijar.bf-1808\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Background: Lavandula dentata is recognized for its therapeutic properties and has been traditionally used in various medicinal applications. Monoamine oxidases (MAOs) are critical for neurotransmitters breaking down; therefore, their inhibitors treat neurodegenerative disorders such as Alzheimer, Parkinson and amyotrophic lateral sclerosis diseases. Methods: The current study was done to analyze the bioactive compounds present in the methanolic extract of Lavandula dentata of Taif region, Saudi Arabia using Gas Chromatography-Mass Spectrometry (GC-MS) analysis. In addition, computational analysis using SwissADME and ProTox-II was used to predict the physicochemical and biological activities and predicted toxicity of four selected components from lavender extract. Moreover, linalool and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid were selected for the molecular docking of Monoamine Oxidase A. Result: GC-MS analysis revealed a diverse array of bioactive compounds, including but not limited to linalool, retinal, chromene-2-one and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid, which are known for their pharmacological activities such as antimicrobial, anti-inflammatory and anxiolytic effects. In silico analysis has assumed that linalool is safe with a predicted toxicity LD50 2200 mg/kg (Class: 5). The docking affinity score of linalool to Monoamine Oxidase A is -24.4 and appears more stable in the docking site box due to the presence of nine hydrophobic interactions. Collectively this study contributes to the understanding of the chemical profile of Lavandula dentata and highlights its suitability for pharmaceutical and therapeutic applications along with exploring the specific bioactivities and potential synergistic effects of these compounds. 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引用次数: 0
摘要
背景:牙薰衣草具有公认的治疗特性,历来被用于各种医疗用途。单胺氧化酶(MAOs)是神经递质分解的关键,因此其抑制剂可治疗神经退行性疾病,如阿尔茨海默病、帕金森病和肌萎缩侧索硬化症。研究方法本研究采用气相色谱-质谱法(GC-MS)分析沙特阿拉伯塔伊夫地区的齿薰草甲醇提取物中的生物活性化合物。此外,还利用 SwissADME 和 ProTox-II 进行了计算分析,以预测薰衣草提取物中四种选定成分的理化和生物活性以及毒性。此外,还选择了芳樟醇和 7-甲氧基-2-氧代-2H-苯并吡喃-3-羧酸与单胺氧化酶 A 进行分子对接:气相色谱-质谱分析发现了多种生物活性化合物,包括但不限于芳樟醇、视黄醛、色烯-2-酮和 7-甲氧基-2-氧代-2H-苯并吡喃-3-羧酸。硅学分析认为芳樟醇是安全的,其预测毒性 LD50 为 2200 毫克/千克(5 级)。芳樟醇与单胺氧化酶 A 的对接亲和力得分为-24.4,由于存在九种疏水相互作用,因此在对接位点框中显得更加稳定。总之,这项研究有助于人们了解齿薰衣草的化学特征,并突出了其在制药和治疗应用方面的适用性,同时还探索了这些化合物的特定生物活性和潜在协同效应。尤其是,芳樟醇通过抑制单胺氧化酶 A,成为治疗神经退行性疾病的一种很有前景的生物活性化合物。
GC-MS Analysis and Molecular Docking Studies of Lavandula dentata Leaves Extract of Taif Region, Saudi Arabia
Background: Lavandula dentata is recognized for its therapeutic properties and has been traditionally used in various medicinal applications. Monoamine oxidases (MAOs) are critical for neurotransmitters breaking down; therefore, their inhibitors treat neurodegenerative disorders such as Alzheimer, Parkinson and amyotrophic lateral sclerosis diseases. Methods: The current study was done to analyze the bioactive compounds present in the methanolic extract of Lavandula dentata of Taif region, Saudi Arabia using Gas Chromatography-Mass Spectrometry (GC-MS) analysis. In addition, computational analysis using SwissADME and ProTox-II was used to predict the physicochemical and biological activities and predicted toxicity of four selected components from lavender extract. Moreover, linalool and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid were selected for the molecular docking of Monoamine Oxidase A. Result: GC-MS analysis revealed a diverse array of bioactive compounds, including but not limited to linalool, retinal, chromene-2-one and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid, which are known for their pharmacological activities such as antimicrobial, anti-inflammatory and anxiolytic effects. In silico analysis has assumed that linalool is safe with a predicted toxicity LD50 2200 mg/kg (Class: 5). The docking affinity score of linalool to Monoamine Oxidase A is -24.4 and appears more stable in the docking site box due to the presence of nine hydrophobic interactions. Collectively this study contributes to the understanding of the chemical profile of Lavandula dentata and highlights its suitability for pharmaceutical and therapeutic applications along with exploring the specific bioactivities and potential synergistic effects of these compounds. In particular, linalool emerges as a promising bioactive compound in neurodegenerative disorders therapy through Monoamine oxidase A inhibition.