Ocimum tenuiflorum

  • 文章类型: Journal Article
    背景技术纳米颗粒的毒理学评估变得越来越必要,这是由于目前对它们用于生物医学应用的兴趣迅速增加。本研究旨在合成和表征氧化锌纳米颗粒(ZnONPs)和银纳米颗粒(AgNPs)使用罗勒tenuiflorum(黑tulsi)和罗勒gratissium(非洲罗勒)草药制剂提取物,并评估其细胞毒性作用。方法采用紫外可见光谱分析法,在不同时间间隔监测AgNPs和ZnONPs的合成。通过扫描电子显微镜(SEM)和能量色散X射线光谱(EDX)检查纳米颗粒的形态和元素组成。此外,傅里叶变换红外光谱(FT-IR)光谱分析用于鉴定纳米颗粒内的官能团。使用盐水虾致死性测定法评估纳米颗粒的细胞毒性作用。结果紫外可见光谱分析显示AgNPs和ZnONPs的合成成功,在430nm和380nm处观察到最大吸收峰,分别。SEM图像表明,AgNPs呈球形,并趋于团聚,而ZnONPs显示出独特的棒状到短棱柱形状,EDX分析证实了这些纳米粒子中同时存在银和锌,与草药提取物中的其他元素一起。FT-IR分析表明纳米颗粒表面存在不同的官能团。盐水虾致死性测定结果证明了纳米颗粒的浓度依赖性细胞毒性作用。结论本研究使用tenuiflorum和gratissim草药配方提取物成功合成并表征了AgNPs和ZnONPs。纳米颗粒表现出显著的细胞毒性作用,表明它们在各个领域的潜在应用。我们的结果强调了在生物医学应用中更离散地使用纳米颗粒的需求。需要进一步研究以探索其潜在用途并确保其安全有效的应用。
    Background Toxicological assessments of nanoparticles are becoming more and more necessary due to the current rapid increase in interest in them for biomedical applications. This study aimed to synthesize and characterize zinc oxide nanoparticles (ZnONPs) and silver nanoparticles (AgNPs) using Ocimum tenuiflorum (black tulsi) and Ocimum gratissimum (African basil) herbal formulation extracts and to evaluate their cytotoxic effects. Methods The synthesis of AgNPs and ZnONPs was monitored using UV-visible spectra analysis at different time intervals. The nanoparticles\' morphology and elemental composition were examined via scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX). Furthermore, Fourier-transform infrared spectroscopy (FT-IR) spectra analysis was employed to identify the functional groups within the nanoparticles. The cytotoxic effects of the nanoparticles were evaluated using the brine shrimp lethality assay. Results The UV-visible spectra analysis revealed the successful synthesis of AgNPs and ZnONPs, with maximum absorption peaks observed at 430 nm and 380 nm, respectively. SEM images showed that AgNPs were spherical in shape and tended to agglomerate, while ZnONPs displayed a unique rod-like to short prism shape, and EDX analysis confirmed the presence of both silver and zinc in these nanoparticles, alongside other elements from the herbal extracts. FT-IR analysis indicated the existence of diverse functional groups on the nanoparticles\' surfaces. The brine shrimp lethality assay results demonstrated a concentration-dependent cytotoxic effect of the nanoparticles. Conclusion The study successfully synthesized and characterized AgNPs and ZnONPs using Ocimum tenuiflorum and Ocimum gratissimum herbal formulation extracts. The nanoparticles exhibited significant cytotoxic effects, suggesting their potential applications in various fields. Our results highlight the need for a more discrete use of nanoparticles for biomedical applications. Further studies are needed to explore their potential uses and ensure their safe and effective application.
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  • 文章类型: Journal Article
    背景:纳米技术,连接材料科学和生物学的领域,探索各种应用。银纳米粒子,范围从1nm到100nm,通常被标记为“银”,尽管由于表面上银原子的比例与本体相比提高了,一些含有大量的氧化银。该特性确立了银作为突出的纳米颗粒材料。Stevia,因其叶子的甜味和所谓的治疗品质而受到重视,在南美已经使用了几个世纪,既可以作为天然甜味剂,也可以用于传统的健康疗法。这项研究的目的是评估罗勒和甜叶菊介导的银纳米颗粒的抗炎和抗氧化活性。
    方法:采用的方法涉及使用牛血清白蛋白(BSA)测定法评估抗炎作用和使用2,2-二苯基-1-吡啶酰肼(DPPH)测定法评估抗氧化作用,具有不同的浓度(10微升,20微升,30微升,40微升,和50微升)的纳米颗粒。
    结果:结果表明,纳米颗粒的抗炎特性超过标准值,浓度为10µL,20微升,和30微升,而抗氧化性能在等浓度下也明显超过标准值。最大抑制百分比为10μL(72.5%)。
    结论:银纳米颗粒,用罗勒和甜叶菊提取物强化,作为有效的抗炎和抗氧化剂,表明它们作为市售产品替代品的可行性。
    BACKGROUND: Nanotechnology, a field bridging material science and biology, explores various applications. Silver nanoparticles, ranging from 1 nm to 100 nm, are commonly labeled as \"silver,\" although some contain a substantial quantity of silver oxide owing to the heightened ratio of silver atoms on the surface compared to the bulk. This characteristic establishes silver as a prominent nanoparticulate material. Stevia, valued for its leaf\'s sweetness and purported therapeutic qualities, has been utilized for centuries in South America functioning both as a natural sweetener and in traditional health remedies. The objective of this study was to evaluate the anti-inflammatory and antioxidant activity of Ocimum tenuiflorum- and Stevia rebaudiana-mediated silver nanoparticles.
    METHODS: The methods employed involved evaluating the anti-inflammatory effects using the bovine serum albumin (BSA) assay and antioxidant effects using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, with varying concentrations (10 µL, 20 µL, 30 µL, 40 µL, and 50 µL) of the nanoparticles.
    RESULTS: The results indicated that the anti-inflammatory properties of the nanoparticles surpassed standard values at concentrations of 10 µL, 20 µL, and 30 µL, while the antioxidant properties were also notably surpassing standard values at equivalent concentrations. The maximum inhibition percentage was noted with 10 µL (72.5%).
    CONCLUSIONS: The silver nanoparticles, fortified with extracts from Ocimum tenuiflorum and Stevia rebaudiana, exhibited a promising potential as effective anti-inflammatory and antioxidant agents, suggesting their viability as alternatives to commercially available products.
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  • 文章类型: Journal Article
    银纳米颗粒(AgNP)是尺寸在1nm和100nm之间的银纳米颗粒。在这项研究中,AgNPs是从罗勒和甜叶菊中提取的,甜叶菊是印度起源的药用植物,自古以来就被印度教徒崇拜并用于阿育吠陀医学。
    该研究的目的是评估用草药O.tenuiflorum和S.rebaudiana增强的AgNPs对口腔病原体的抗菌和细胞毒性作用。
    在这项体外研究中,使用的生物是变异链球菌,金黄色葡萄球菌,乳酸杆菌。,和白色念珠菌.琼脂良好扩散方法用于评估25mL纳米颗粒的抗菌功效,50mL,和100毫升。为了评估细胞毒性效应,使用盐水虾致死性测定法。
    发现针对变形链球菌的抑制区在100mL时最高,金黄色葡萄球菌,乳酸杆菌。,还有白色念珠菌.在5mL和10mL处的细胞毒性活性为0%。在80mL时观察到最大的细胞毒性,其中30%的无节幼体死亡。
    这项研究的结果表明,用O.tenuiflorum和S.rebaudiana提取物增强的AgNPs具有作为抗微生物剂的潜力,并且对Brime虾具有较小的细胞毒性作用,可以用作市售抗微生物剂的替代品。
    UNASSIGNED: Silver nanoparticles (AgNPs) are the nanoparticles of silver between 1 nm and 100 nm in size. In this study, AgNPs were extracted from Ocimum tenuiflorum and Stevia rebaudiana which is a medicinal plant of Indian origin, worshipped by the Hindus and used in Ayurvedic medicine since ancient times.
    UNASSIGNED: The aim of the study was to assess the antimicrobial and cytotoxic effect of AgNPs reinforced with the herb O. tenuiflorum and S. rebaudiana against oral pathogens.
    UNASSIGNED: In this in vitro study, the organisms used were Streptococcus mutans, Staphylococcus aureus, Lactobacillus sp., and Candida albicans. Agar well-diffusion method was used to assess the antimicrobial efficacy of the nanoparticles at 25 mL, 50 mL, and 100 mL. To assess the cytotoxic effect, brine shrimp lethality assay was used.
    UNASSIGNED: Zone of inhibition was found to be highest at 100 mL against S. mutans, S. aureus, Lactobacillus sp., and C. albicans. The cytotoxic activity at 5 mL and 10 mL was 0%. The maximum cytotoxicity was seen at 80 mL where 30% of the Nauplii\'s died.
    UNASSIGNED: The findings from this study suggest that AgNPs reinforced with O. tenuiflorum and S. rebaudiana extracts has the potential as an antimicrobial agent and has less cytotoxic effect on brime shrimp and can be used as an alternative to commercially available antimicrobial agents.
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  • 文章类型: Journal Article
    将传统药用植物及其产品用于治疗一直是我们文化的组成部分,并且由于许多传染性微生物对合成药物具有抗性,因此继续发挥关键作用。针孢菌和罗勒草本植物已显示出药用特性,并在现代研究中具有重要意义。
    本研究评估了紫花苜蓿和罗勒对传统药物如氯己定和制霉菌素的抗变形链球菌和白色念珠菌的抗菌活性。
    分别在Columbia琼脂平板和酵母麦芽提取物琼脂上生长和维持变形链球菌和白色念珠菌。制备乙醇提取物并进行旋转蒸发以除去乙醇。使用Kirby-Bauer圆盘扩散法测定植物提取物的抗微生物活性。标准药物,10μg/盘制霉菌素和0.12%氯己定,用作阳性对照。在24小时后测量抑制区域。
    浓度为3毫克。,在T.cordifolia中发现了25.6mm的抑制区,其次是15.8毫米,用O.tenuiflorum对抗变形链球菌,和0.12%氯己定,21.7±0.43毫米。在T.cordifolia和O.tenuiflorum中观察到针对白色念珠菌的23毫米和22.9毫米的抑制区,分别。制霉菌素阳性对照显示26.1±0.46mm。
    Tinosporacordifolia对变形链球菌具有更好的抗菌活性。而在较高的浓度下,两种提取物对白色念珠菌均有效。
    UNASSIGNED: The application of traditional medicinal plants and their products for treatment has been an integral part of our culture and continues to play a key role as many infectious microorganisms are resistant to synthetic drugs. Tinospora cordifolia and Ocimum tenuiflorum herbs have shown medicinal properties and have gained importance in modern research.
    UNASSIGNED: This study assessed the antimicrobial activities of Tinospora cordifolia and Ocimum tenuiflorum against Streptococcus mutans and Candida albicans to conventional medications such as chlorhexidine and nystatin.
    UNASSIGNED: The S. mutans and C. albicans were grown and maintained on Columbia agar plates and yeast malt extract agar respectively. An ethanolic extract was made and subjected to rotary evaporation to remove the ethanol. The antimicrobial activity of plant extracts was determined using the Kirby-Bauer disc diffusion method. The standard drugs, 10 μg/disc nystatin and 0.12% chlorhexidine, were used as a positive control. The zone of inhibition was measured after 24 hours.
    UNASSIGNED: At a concentration of 3 mgs., the zone of inhibition of 25.6 mm was found with T. cordifolia, followed by 15.8 mm with O. tenuiflorum against S. mutans, and 0.12% chlorhexidine, at 21.7 ± 0.43 mm. A zone of inhibition of 23 mm and 22.9 mm was observed in both T. cordifolia and O. tenuiflorum against C. albicans, respectively. Positive control of nystatin showed 26.1 ± 0.46 mm.
    UNASSIGNED: Tinospora cordifolia has better antimicrobial activity against S. mutans compared to Ocimum tenuiflorum. Whereas at higher concentrations, both extracts were effective against C. albicans.
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  • 文章类型: Journal Article
    在这里,我们报告提取,表征,使用不同的极性溶剂,来自罗勒叶的天然色素的线性和三阶非线性光学(TONLO)特征。极性溶剂如,乙醇,丙酮,用甲醇和二甲酯磺酸盐(DMSO)从罗勒叶中提取天然色素。研究了溶剂对天然色素的线性和TONLO性质的影响,并使用称为Kamlet-Abboud-Taft的多参数尺度来分析溶质分子上的溶剂特性。通过傅里叶变换红外(FT-IR)光谱仪检查提取的天然色素的官能团。通过在650nm波长下工作的连续波(CW)二极管激光器仔细检查了天然色素的TONLO特性。天然色素的非线性折射率(n2)和非线性吸收系数(β)归因于自散焦行为,饱和吸收(SA)和反向饱和吸收(RSA)。发现天然色素在极性溶剂中的TONLO敏感性(χ(3))约为10-6esu。从tenuiflorum叶片中提取的天然色素是在非线性光学中应用的潜在材料。
    Herein, we report the extraction, characterization, linear and third-order nonlinear optical (TONLO) features of the natural pigment from Ocimum tenuiflorum leaves using different polar solvents. The polar solvents such as, ethanol, acetone, methanol and dimethyl sulfonate (DMSO) were used to extract the natural pigment from Ocimum tenuiflorum leaves. The effect of solvent on linear and TONLO properties of the natural pigment was studied and multi- parameter scale known as Kamlet-Abboud-Taft was used to analyse the solvent characteristics on solute molecule. The functional groups of the extracted natural pigments were examined via Fourier transform infrared (FT-IR) spectrometer. TONLO characteristics of the natural pigment was scrutinised by a continuous wave (CW) diode laser working at 650 nm wavelength. The nonlinear refractive index (n2) and nonlinear coefficient of absorption (β) of the natural pigment was ascribed to the behavior of self-defocusing, saturable absorption (SA) and reverse saturable absorption (RSA). The TONLO susceptibility (χ(3)) of the natural pigment in polar solvents was found to be the order of 10-6 esu. The natural pigment extracted from Ocimum tenuiflorum leaves is a potential material for applications in nonlinear optical.
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  • 文章类型: Journal Article
    草药补充剂对衰老和与年龄有关的疾病的积极作用导致了人类治疗神经退行性疾病的天然治疗方法的发展。衰老的进展与氧化应激密切相关。增强的氧化应激以各种方式干扰人类的健康,需要找到缓解压力的草药资源。目前,最小的科学验证的健康和认知增强资源是可用的。因此,我们探索了不同组合的植物提取物对氧化应激的影响,使用多细胞转基因人源化C.elegans的寿命和认知,并在小家鼠中进一步验证了这一点,除了测试它们的安全性和毒性。在我们的调查中,因此开发的最终产品-HACBF(健康衰老认知增强剂制剂)被发现可以减少主要的衰老生物标志物,例如脂褐素,蛋白质羰基,脂质水平和增强的抗氧化酶的活性。使用转基因蠕虫和RT-PCR进行进一步确认。在秀丽隐杆线虫和Musculus模型系统中分析的认知增强活动被发现与多奈哌齐和左旋多巴相当,这两种药物通常用于治疗帕金森病和阿尔茨海默病。在转基因C.elegans模型系统中,HACBF表现出减少的错误折叠的疾病蛋白α-突触核蛋白的聚集和增加烟碱乙酰胆碱受体的健康,乙酰胆碱和多巴胺含量分别,负责记忆的主要神经递质,语言,学习行为和运动。分子研究清楚地表明,HACBF上调了秀丽隐杆线虫以及Musculus中负责健康衰老和认知增强活动的主要基因。因此,因此开发的当前草药产品可能对健康衰老和认知增强活动非常有用,在这次covid-19大流行期间更是如此。
    UNASSIGNED:
    UNASSIGNED:在线版本包含补充材料,可在10.1007/s13237-022-00407-1获得。
    The positive effect of herbal supplements on aging and age-related disorders has led to the evolution of natural curatives for remedial neurodegenerative diseases in humans. The advancement in aging is exceedingly linked to oxidative stress. Enhanced oxidative stress interrupts health of humans in various ways, necessitating to find stress alleviating herbal resources. Currently, minimal scientifically validated health and cognitive booster resources are available. Therefore, we explored the impact of plant extracts in different combinations on oxidative stress, life span and cognition using the multicellular transgenic humanized C. elegans, and further validated the same in Mus musculus, besides testing their safety and toxicity. In our investigations, the final product-the HACBF (healthy ageing cognitive booster formulation) thus developed was found to reduce major aging biomarkers like lipofuscin, protein carbonyl, lipid levels and enhanced activity of antioxidant enzymes. Further confirmation was done using transgenic worms and RT-PCR. The cognitive boosting activities analyzed in C. elegans and M. musculus model system were found to be at par with donepezil and L-dopa, the two drugs which are commonly used to treat Parkinson\'s and Alzheimer\'s diseases. In the transgenic C. elegans model system, the HACBF exhibited reduced aggregation of misfolded disease proteins α-synuclein and increased the health of nicotinic acetylcholine receptor, levels of Acetylcholine and Dopamine contents respectively, the major neurotransmitters responsible for memory, language, learning behavior and movement. Molecular studies clearly indicate that HACBF upregulated major genes responsible for healthy aging and cognitive booster activities in C. elegans and as well as in M. musculus. As such, the present herbal product thus developed may be quite useful for healthy aging and cognitive boosting activities, and more so during this covid-19 pandemic.
    UNASSIGNED:
    UNASSIGNED: The online version contains supplementary material available at 10.1007/s13237-022-00407-1.
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  • 文章类型: Journal Article
    在当前情景中,糖尿病是主要的全球健康问题,其主要特征在于血糖水平升高或高血糖症。在上下文中,DPP4酶在葡萄糖稳态中起关键作用。DPP4靶向和失活肠促胰岛素激素,如胰高血糖素样肽-1(GLP-1)和抑胃多肽(GIP)作为生理底物,这对于调节进食后分泌的胰岛素量至关重要。由于发生了肠促胰岛素的失活,高血糖状况继续上升,并导致与糖尿病相关的不良生理状况。因此,抑制DPP4一直是目前抗糖尿病研究的焦点。虽然很少有DPP4抑制剂药物,如阿格列汀,沙格列汀,利拉列汀,还有西格列汀,可用,它们对人体新陈代谢的不利影响是不可否认的。因此,在进行体外和体内研究之前,使用计算方法对疾病进行植物化学干预变得至关重要。在这方面,我们使用了一种涉及分子对接的计算机方法,分子动力学模拟,和结合自由能计算,以研究罗勒植物化合物对DPP4的抑制潜力。在这方面,三种植物化合物(1S-α-pine烯,β-pine烯,和来自O.tenuiflorum的脱氢-对-cymene)已被发现是DPP4蛋白的潜在抑制剂。总结一下,从我们的计算机实验结果来看,我们提出脱氢-对-异丙基苯共聚物作为DPP4蛋白的潜在铅抑制剂,从而发现一种新的植物化合物,用于有效管理高血糖症和糖尿病。报道的化合物可以在不久的将来用于体外和体内分析。
    Diabetes mellitus is a major global health concern in the current scenario which is chiefly characterized by the rise in blood sugar levels or hyperglycemia. In the context, DPP4 enzyme plays a critical role in glucose homeostasis. DPP4 targets and inactivates incretin hormones such as glucagon-like peptide-1 (GLP-1) and gastric inhibitory polypeptide (GIP) as physiological substrates, which are essential to regulate the amount of insulin that is secreted after eating. Since the inactivation of incretins occurs, the hyperglycemic conditions continue to rise, and result in adverse physiological conditions linked with diabetes mellitus. Hence, inhibition of DPP4 has been the center of focus in the present antidiabetic studies. Although few DPP4 inhibitor drugs, such as alogliptin, saxagliptin, linagliptin, and sitagliptin, are available, their adverse effects on human metabolism are undeniable. Therefore, it becomes essential for the phytochemical intervention of the disease using computational methods prior to performing in vitro and in vivo studies. In this regard, we used an in-silico approach involving molecular docking, molecular dynamics simulations, and binding free energy calculations to investigate the inhibitory potential of Ocimum tenuiflorum phytocompounds against DPP4. In this regard, three phytocompounds (1S-α-pinene, β-pinene, and dehydro-p-cymene) from O. tenuiflorum have been discovered as the potential inhibitors of the DPP4 protein. To summarize, from our in-silico experiment outcomes, we propose dehydro-p-cymene as the potential lead inhibitor of DPP4 protein, thereby discovering new a phytocompound for the effective management of hyperglycemia and diabetes mellitus. The reported compound can be taken for in vitro and in vivo analyses in near future.
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  • 文章类型: Journal Article
    配体激活的转录因子过氧化物酶体增殖物激活受体(PPAR)已成为2型糖尿病的主要靶标。它属于核受体超家族,控制参与葡萄糖代谢的蛋白质的表达,脂质代谢,脂肪细胞增殖和分化,和胰岛素敏感性。梅花,通常被称为克里希纳·塔尔西,是印度最神圣的草本植物.它被用于各种医疗目的。因此,记录来自罗勒的PARγ调节剂的分子对接分析数据很有意义。二十种物质中的四种(迷迭香酸,氯菊酯,木犀草素,和异锯木素)对PPARγ具有相当大的结合亲和力。这些植物化学物质是潜在的抗糖尿病药物的来源。
    The ligand-activated transcription factor peroxisome proliferator-activated receptor (PPAR) has become a major target for type 2 diabetes. It belongs to the nuclear receptor superfamily, which controls the expression of proteins involved in glucose metabolism, lipid metabolism, adipocyte proliferation and differentiation, and insulin sensitivity. Ocimum tenuiflorum, often known as Krishna tulsi, is the most sacred herb in India. It was utilized for a variety of medicinal purposes. Therefore, it is of interest to document the molecular docking analysis data of PARγ modulators from Ocimum tenuiflorum. Four of the twenty substances (rosmarinic acid, permethrin, luteolin, and isosakuranetin) have a considerable binding affinity for the PPARγ. These phytochemicals are a source of potential anti-diabetic medicines.
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  • 文章类型: Journal Article
    罗勒和罗勒是两种罗勒物种,在医学上广泛用作抗炎药,抗菌和心脏保护剂。这项研究的重点是这两种物种的主要化合物的化学表征及其抗炎潜力。多达22种化合物,如各种类型的丹酚酸,在两种植物中都鉴定出了罗曼尼酸和黄酮的衍生物。鉴定的化合物在两种植物之间非常相似,并且与葡萄牙和意大利的其他研究中的先前发现一致。基于所鉴定的分子,进行共有靶标预测。在预测的主要靶蛋白中,我们发现碳酸酐酶家族(CA2,CA7和CA12)和来自花生四烯酸途径的几种关键蛋白(LOX5,PLA2,COX1和COX2)具有很高的代表性.这两种途径都与炎症密切相关。通过分子对接和分子动力学模拟探索了化合物与这些靶标之间的相互作用。我们的结果表明,两种植物中存在的某些分子可以通过与二氧化碳代谢相关的非甾体作用机制诱导抗炎反应。
    Ocimum basilicum and Ocimum tenuiflorum are two basil species widely used medicinally as an anti-inflammatory, antimicrobial and cardioprotective agent. This study focuses on the chemical characterization of the majoritarian compounds of both species and their anti-inflammatory potential. Up to 22 compounds such as various types of salvianolic acids, derivatives of rosmaniric acid and flavones were identified in both plants. The identified compounds were very similar between both plants and are consistent with previous finding in other studies in Portugal and Italy. Based on the identified molecules a consensus target prediction was carried out. Among the main predicted target proteins, we found a high representation of the carbonic anhydrase family (CA2, CA7 and CA12) and several key proteins from the arachidonic pathway (LOX5, PLA2, COX1 and COX2). Both pathways are well related to inflammation. The interaction between the compounds and these targets were explored through molecular docking and molecular dynamics simulation. Our results suggest that some molecules present in both plants can induce an anti-inflammatory response through a non-steroidal mechanism of action connected to the carbon dioxide metabolism.
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  • 文章类型: Journal Article
    本研究涉及基于网络药理学和植物信息学的综合研究,对来自tenuiflorum的植物化合物对糖尿病相关的阿尔茨海默病进行了研究。目的:通过网络药理学探讨梅花植物化合物改善糖尿病相关阿尔茨海默病的作用机制,药物和药代动力学,分子对接模拟,GO分析,分子动力学模拟,和结合自由能分析。鉴定了26种口服生物活性化合物的总共14种预测基因。在这14个基因中,GAPDH和AKT1最为显著。网络分析显示,AGE-RAGE信号通路是与GAPDH相关的重要通路,概率为50.53%。用GAPDH进行分子对接模拟,发现异丁香酚具有最显着的结合亲和力(-6.0kcal/mol)。分子动力学模拟和结合自由能计算结果还预测异丁香酚与GAPDH形成稳定的蛋白质-配体复合物,其中植物化合物预计主要使用范德华的结合能(-159.277kj/mol)。根据这些结果,可以得出结论,从tenuiflorum异丁香酚可以用于进一步的体外和体内分析,靶向GAPDH抑制改善糖尿病相关阿尔茨海默病。
    The present study involves the integrated network pharmacology and phytoinformatics-based investigation of phytocompounds from Ocimum tenuiflorum against diabetes mellitus-linked Alzheimer\'s disease. It aims to investigate the mechanism of the Ocimum tenuiflorum phytocompounds in the amelioration of diabetes mellitus-linked Alzheimer\'s disease through network pharmacology, druglikeness and pharmacokinetics, molecular docking simulations, GO analysis, molecular dynamics simulations, and binding free energy analyses. A total of 14 predicted genes of the 26 orally bioactive compounds were identified. Among these 14 genes, GAPDH and AKT1 were the most significant. The network analysis revealed the AGE-RAGE signaling pathway to be a prominent pathway linked to GAPDH with 50.53% probability. Upon the molecular docking simulation with GAPDH, isoeugenol was found to possess the most significant binding affinity (-6.0 kcal/mol). The molecular dynamics simulation and binding free energy calculation results also predicted that isoeugenol forms a stable protein-ligand complex with GAPDH, where the phytocompound is predicted to chiefly use van der Waal\'s binding energy (-159.277 kj/mol). On the basis of these results, it can be concluded that isoeugenol from Ocimum tenuiflorum could be taken for further in vitro and in vivo analysis, targeting GAPDH inhibition for the amelioration of diabetes mellitus-linked Alzheimer\'s disease.
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