Physicochemical properties

物理化学性质
  • 文章类型: Journal Article
    虽然农药制剂广泛用于病虫害防治,这些制剂与佐剂对液滴行为的综合影响,喷涂特性,虫害防治仍需研究。为了阐明它们对液滴行为的影响,喷涂特性,和控制功效,检查了六种啶虫脒的配方和六种佐剂。进行了一系列实验室和现场实验,以分析其理化性质,对棉蚜虫的毒性,液滴沉积特性,和液滴漂移。结果表明,与其他制剂相比,5%啶虫脒微乳液(ME)增强了害虫防治的物理化学特征和有效性。当添加时,农健飞大大提高了所有啶虫脒制剂的效率。在农药制剂中添加选定的助剂可以改善某些理化性质的性能,例如粘度和表面张力,并导致较高的蚜虫死亡率,在本研究中证明了害虫控制的有效性。在现场实验中,啶虫脒制剂和佐剂的组合效果表现出更高的液滴尺寸,覆盖范围,和棉花冠层内的密度。然而,发现5%啶虫脒ME最有效,其次是农健肺。此外,与其他制剂相比,含有佐剂的5%啶虫脒ME减少了液滴漂移并提供了更好的沉积。总的来说,特定配方和佐剂的组合导致改善的物理化学性质,增强的液滴沉积特性,减少喷雾漂移,和增加农药沉积。这些发现强调了选择合适的农药配方和助剂的重要性,并为通过无人机高效喷洒农药奠定了坚实的基础。
    While the pesticide formulations are widely used for pest control, the combined effects of these formulations with adjuvants on droplet behavior, spraying characteristics, and pest control still need to be studied. To clarify their impact on droplet behavior, spraying characteristics, and control efficacy, six formulations of acetamiprid and six adjuvants were examined. A series of laboratory and field experiments were conducted to analyze the physicochemical properties, toxicity against cotton aphids, droplet deposition characteristics, and droplet drift. The results indicated that 5% acetamiprid micro-emulsion (ME) enhanced the physicochemical features and effectiveness in pest control compared to other formulations. The nongjianfei considerably enhanced the efficiency of all acetamiprid formulations when added. The addition of selected adjuvants to pesticide formulations improved the performance of certain physicochemical properties such as viscosity and surface tension and led to higher aphid mortality rates, demonstrating enhanced pest control effectiveness during the present study. In the field experiments, the combination effect of acetamiprid formulations and adjuvants exhibited a higher droplet size, coverage, and density within the cotton canopy. However, 5% acetamiprid ME was found to be most effective followed by nongjianfei. Furthermore, 5% acetamiprid ME with adjuvant reduced the droplet drift and provided better deposition when compared with other formulations. Overall, the combination of specific formulations and adjuvants led to improved physicochemical properties, enhanced droplet deposition characteristics, reduced spray drift, and increased pesticide deposition. These findings highlighted the significance of selecting appropriate pesticide formulations and adjuvants and provided a solid foundation for efficient pesticide spraying through UAVs.
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  • 文章类型: Journal Article
    在这项研究中,比较研究干热处理(DHT)和退火(ANN)对多结构的影响,研究了黑青麦(BHB)淀粉的理化性质和体外消化率。结果表明,DHT和ANN均不影响BHB淀粉的“A”型结晶模式和FT-IR光谱,但是改变了形态,提高吸水能力和降低粘度。与天然淀粉相比,DHT和ANN修饰的样品在直链淀粉含量方面具有完全相反的变化趋势,颜色特征,吸油能力,糊化参数和糊化温度。这些变化与DHT改性淀粉的处理温度和时间呈正相关,而这取决于ANN改性淀粉的治疗持续时间。DHT后淀粉中的总体外水解速率和快速消化淀粉含量显着提高,而缓慢消化的淀粉和RS水平下降。然而,随着处理时间的延长,ANN显著提高了水解稳定性,尤其是RS含量增加和RDS水平降低。因此,这项研究确定DHT和ANN是改变BHB淀粉性质的有效方法,更重要的是,它们通过不同的机制产生了不同的影响,这将提醒用户根据不同的应用目的选择合适的方法进行物理淀粉改性。
    In this study, comparative investigation on the effect of dry heating treatment (DHT) and annealing (ANN) on multi-structure, physicochemical properties and in vitro digestibility of black highland barley (BHB) starch was done. Results revealed that both DHT and ANN did not affect the \"A\"-type crystalline pattern and FT-IR spectroscopy of BHB starch, but changed the morphology, raised water absorption capacity and lowered viscosities. Compared to native starch, DHT- and ANN-modified samples had totally opposite alteration trends in amylose content, color characteristics, oil absorption capacity, gelatinization parameters and pasting temperature. These changes were positively related to treatment temperature and time for DHT-modified starches, while which were dependant on treatment duration for ANN-modified starches. Total in vitro hydrolysis rate and rapidly digestive starch content in starch markedly raised after DHT, whereas slowly digestive starch and RS levels decreased. Nevertheless, ANN significantly improved the hydrolyzation stability with treatment time prolonging, especially increased RS content and lowered RDS level. Therefore, this study identified both DHT and ANN were effective methods to alter the properties of BHB starch, and more importantly, they had distinguishing influence by different mechanisms, which would remind user to select appropriate means for physical starch modification based on different application purposes.
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  • 文章类型: Journal Article
    本研究旨在揭示细菌动力学对烤肉(Larou)品质和生物胺(BA)积累的影响。物理化学参数,游离氨基酸,BAs,氨基酸脱羧酶,并确定了微生物概况,在Larou成熟和储存过程中探索了它们的关系。结果表明,在拉罗成熟期,水分和亚硝酸钠显著降低(p<0.05),而pH值,NaCl,TBARS,挥发性碱性氮总量显著增加(p<0.05)。BAs主要在Larou的干熟和储存阶段形成,可能存在酪胺和苯乙胺中毒的风险。厚壁菌和放线菌是主要的门,优势属是葡萄球菌属,棒状杆菌和乳球菌。相关性分析显示棒状杆菌,短杆菌,乳酸菌,四球菌和葡萄球菌属。在确定Larou的质量和安全性方面发挥了至关重要的作用。
    在线版本包含补充材料,可在10.1007/s10068-023-01472-1获得。
    This study aimed to reveal the impact of bacterial dynamics on the quality and biogenic amine (BA) accumulation of dry-cured Chinese bacon (Larou). Physicochemical parameters, free amino acids, BAs, amino acid decarboxylase, and microbial profiles were determined, and their relationships were explored during Larou ripening and storage. The results showed that moisture and sodium nitrite decreased significantly during the Larou ripening stage (p < 0.05), while pH, NaCl, TBARS, and total volatile basic nitrogen considerably increased (p < 0.05). BAs were mainly formed during the stages of dry-ripening and storage of Larou and may present a risk of tyramine and phenylethylamine poisoning. Firmicutes and Actinobacteriota were the predominant phyla, and the dominant genera were Staphylococcus, Corynebacterium and Lactococcus. Correlation analysis showed Corynebacterium, Brevibacterium, Lactobacillus, Tetragenococcus and Staphylococci spp. played a crucial role in determining the quality and safety of Larou.
    UNASSIGNED: The online version contains supplementary material available at 10.1007/s10068-023-01472-1.
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  • 文章类型: Journal Article
    在这项研究中,比较了四种不同类型的复合营养米(米粉加其他粗粮,豆类,土豆,和其他粉末,挤压为人造米粒)和普通大米。我们发现,复合营养大米的蛋白质和表观直链淀粉含量高于普通大米,分别高达9.775%和19.45%。γ-氨基丁酸(GABA)和抗性淀粉含量远低于普通水稻,膳食纤维含量与普通大米没有差异。傅里叶变换红外光谱(FTIR)和X射线衍射(XRD)分析结果表明,复合营养大米的淀粉性质和结构因高温高压加工而发生变化。特别是,淀粉的晶体结构变成V形。此外,人工品尝和品尝仪的结果表明,复合营养大米的味道普遍不如普通大米。总之,复合营养米存在营养不平衡、口感差等问题。复合营养米的口感品质还有很大的提升空间。因此,未来复合营养米的发展应注重营养平衡和口感改善。本文的研究结果也为此提供了一定的理论基础。
    In this study, it was compared the physicochemical properties and cooking taste quality between four different types of compound nutritional rice (rice flour with the addition of other coarse grains, legumes, potatoes, and other powders, extruded as artificial rice grains) and common rice. We found that the protein and apparent amylose contents of compound nutritional rice were higher than that of common rice, up to 9.775% and 19.45% respectively. The γ-aminobutyric acid (GABA) and resistant starch contents were much lower than in common rice, and the dietary fiber content did not differ from that in common rice. The results of Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis revealed that the starch properties and structure of the compound nutritional rice changed due to high temperature and high pressure processing. In particular, the crystalline structures of starch became V-shaped. In addition, the results of artificial tasting and tasting meter showed that the taste of compound nutritional rice was generally inferior to that of common rice. In summary, compound nutritional rice had problems such as nutritional imbalance and poor taste. There was still a lot of room for improving the taste quality of compound nutritional rice. Therefore, the future development of compound nutritional rice should focus on both nutritional balance and taste improvement. The results of this paper also provided a certain theoretical basis for this.
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  • 文章类型: Journal Article
    水飞蓟籽提取物(SMSE)的作用,自由添加或与植物乳杆菌共封装(MT,ZH593),关于细胞生存能力,研究了合生元奶酪在4°C下60天的理化和质地参数。加入免费奶酪,单个封装,和共同封装的益生菌+SMSE实验降低了3.19,1.23和0.76logCFU/mL的细胞生存能力,它们的抗氧化活性达到15.19,16.26和31.73%,分别,在仓库的尽头。硬度降低,凝聚力,在储存过程中压缩后,含有游离益生菌SMSE的奶酪的弹性表明,蛋白水解模式和pH值的发展是最有效的试剂,而乳清百分比和水分损失是其余奶酪中最有效的试剂。总的来说,含有植物乳杆菌和SMSE的微胶囊提出了一种简单有效的递送载体,用于将生物化合物转化为奶酪作为新型合生元食品。
    The effect of Silybum marianum seed extract (SMSE), added freely or in co-encapsulated with L. plantarum (MT, ZH593), on cell survivability, physicochemical and textural parameters in synbiotic cheeses for 60 days at 4 °C were studied. Incorporated cheeses with free, single encapsulated, and co-encapsulated probiotic + SMSE experimented a reduction of 3.19, 1.23, and 0.76 log CFU/mL for the cell survivability and their antioxidant activity reached 15.19, 16.26, and 31.73%, respectively, at the end of the storage. Decrease in hardness, cohesiveness, and springiness of the cheese containing free probiotic + SMSE upon compression during storage revealed proteolysis pattern and pH development being the most effective agents while whey percentage and moisture loss were the most effective agents in the rest of the cheeses. Overall, microcapsules containing L. plantarum and SMSE propose an easy and efficient delivery vehicle for the transition of bio-compounds into cheese as a novel synbiotic food.
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  • 文章类型: Journal Article
    据报道,单宁酸(TA)是一种有效的植物基化合物,对病毒和细菌具有抑制活性。TA与氧化锌(ZnO)纳米结构与ZnO的结合是最广泛用于抗菌性能的纳米粒子之一,尚未完全阐明,尤其是它们的整体物理化学和抗菌作用机制。因此,为了观察TA对ZnO吸附的影响,对TA浓度和pH对物理化学影响的研究,光学和抗菌性能被证明。通过化学还原法合成纯ZnO,并使用滴法进一步制备ZnO-TA纳米结构,以形成pH值变化的样品,这导致形成不同的平均粒径分布,dm.研究结果表明,由于TA的包裹层改变了所有颗粒的带电表面,纯ZnO和ZnO-TA的物理化学和光学性能不同。质子化反应产生强烈的pH依赖性(pH3和5),在较高的TA浓度负载(pH3)下,吸收性能变得更加明显。给出了详细的光能带隙和Urbach能量,这些光能带隙和Urbach能量总结了纳米粒子的生长和所产生粒子的无序状况。对于抗菌效率,与纯ZnO纳米结构(99.39%)相比,ZnO-TA在金黄色葡萄球菌99.69%的生长抑制方面显示出改进的有效性。这项工作表明,TA浓度提高了整体性能,并且讨论为它们与ZnO化合物领域相关的潜在性能提供了支持。
    Tannic acid (TA) has been reported as an efficient plant-based compound with inhibitory activity against viruses and bacteria. The combination of TA with Zinc Oxide (ZnO) nanostructures with ZnO is one of the most widely used nanoparticles for antimicrobial properties, have not yet fully elucidate especially their mechanisms of overall physicochemical and antimicrobial actions. Hence, to observe the influence of TA adsorption on ZnO, the investigations on the TA concentration and the effect of pH towards the physicochemical, optical and antimicrobial properties are demonstrated. The pure ZnO are synthesised via the chemical reduction method and the ZnO-TA nanostructures are further prepared using the dropwise methods to form variations of pH samples, which causes the formation of different mean particle size distribution, d m . The findings reveal that the performance of physicochemical and optical properties of pure ZnO and ZnO-TA are different due to the wrapped layers of TA which change the charged surface of all the particles. The protonation reactions yield strong pH dependence (pH 3 and 5), with uptake performance becoming more dominant at higher TA concentration loading (pH 3). The detailed optical energy bandgap and Urbach energy that concluded the nanoparticle growth and disorder condition of produced particles are presented. For antimicrobial efficiency, ZnO-TA shows improved effectiveness in growth inhibitions of S. aureus 99.69% compared to pure ZnO nanostructure (99.39%). This work reveals that the TA concentration increases the overall performance, and the discussion gives added support to their potential performance related to the field of ZnO compound.
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  • 文章类型: Journal Article
    荒漠化和盐胁迫是全球陆地生态系统丧失的主要原因。还有戈壁,代表中国内陆的盐胁迫区,对其周围环境的生态系统和生物多样性有重大影响。恢复戈壁滩是控制其扩展的重要途径,但是关于修复效果评价的研究很少。在这项研究中,不同恢复方案下的土壤,即,恢复区域的土壤(R1、R2),半还原区域(SR1,SR2),和未恢复的控制区(C1,C2),用于研究微生物多样性和理化性质的差异。结果表明,土壤主要以4-63μm(26.45-37.94%)和>63μm(57.95-72.87%)的颗粒为主。在不同的恢复级别,土壤pH值(7.96-8.43)基本不变,盐度从9.23-2.26下降到0.24-0.25,含水量保持恒定(10.98-12.27%),除了一个恢复的样品中较高(22.32%)。有效的Al,Cu,土壤中的锌增加了,但只是轻微的。总有机质(TOM)从3.86-5.20%下降到1.31-1.47%,总有机氮(TON)从0.03-0.06%下降到0.01-0.02%,但总有机碳(TOC)差异不显著。高通量检测显示,修复区细菌种群以A4b为主(6.33-9.18%),MND1(4.94-7.39%),和Vicinamibacteraceae(7.04-7.39%)。关于古细菌,修复区的样本主要是第二类海洋(76.17-81.49%)和念珠菌(6.07-9.75%)。PCoA显示不同的恢复水平是样品间差异的主要原因。此外,盐度是导致这种差异的主要因素,但是它被这些功能属中的一些的恢复和定向富集所抑制。因此,沙漠恢复应侧重于节约用水,而不是增加养分。种植耐盐和耐旱的植被将有助于沙漠的初步恢复和土壤微生物含量的恢复,因为土壤随着时间的推移而迁移,创建元素的循环。恢复通过有益微生物刺激和增强土壤的微生物多样性。
    Desertification and salt stress are major causes of terrestrial ecosystem loss worldwide, and the Gobi, representing a salt-stressed area in inland China, has a major impact on the ecosystems and biodiversity of its surrounding environment. The restoration of the Gobi Desert is an important way to control its expansion, but there are few studies on the evaluation of restoration. In this study, soils under different restoration scenarios, namely, soils in restored areas (R1, R2), semi-restored areas (SR1, SR2), and unrestored control areas (C1, C2), were used to investigate differences in microbial diversity and physicochemical properties. The results showed that the soil was mainly dominated by particles of 4-63 μm (26.45-37.94%) and >63 μm (57.95-72.87%). Across the different restoration levels, the soil pH (7.96-8.43) remained basically unchanged, salinity decreased from 9.23-2.26 to 0.24-0.25, and water content remained constant (10.98-12.27%) except for one restored sample in which it was higher (22.32%). The effective Al, Cu, and Zn in the soil increased, but only slightly. Total organic matter (TOM) decreased from 3.86-5.20% to 1.31-1.47%, and total organic nitrogen (TON) decreased from 0.03-0.06% to 0.01-0.02%, but the difference in total organic carbon (TOC) was not significant. High-throughput testing revealed that the bacterial population of the restored area was dominated by A4b (6.33-9.18%), MND1 (4.94-7.39%), and Vicinamibacteraceae (7.04-7.39%). Regarding archaea, samples from the restored areas were dominated by Marine Group II (76.17-81.49%) and Candidatus Nitrososphaera (6.07-9.75%). PCoA showed that the different restoration levels were the main cause of the differences between the samples. Additionally, salinity was the dominant factor that induced this difference, but it was inhibited by the restoration and targeted enrichment of some of these functional genera. Desert restoration should therefore focus on conserving water rather than adding nutrients. Planting salt- and drought-tolerant vegetation will contribute to the initial restoration of the desert and the restoration of the microbiological content of the soil as it migrates over time, creating a cycle of elements. Restoration stimulates and enhances the microbial diversity of the soil via beneficial microorganisms.
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  • 文章类型: Journal Article
    为了应对全球面临的食物浪费和黑莓高易腐性的挑战,这项研究评估了使用超声波辅助热空气干燥(US-HAD)将降级的黑莓转化为粉末,将其与传统的热风干燥(HAD)进行比较。US-HAD减少了干燥时间并实现了12%的最终水分含量。物理化学分析(比色法,总可溶性固体,可滴定酸度,和总酚含量)在新鲜水果上进行,粉末,和强化饼干。US-HAD饼干表现出有希望的抗氧化活性,ABTS值范围为8.049至8.536mmolTEAC/100g,DPPH值范围为8.792至9.232mmolTEAC/100g,明显高于对照Cookie。TPC在HAD饼干中为13.033mgGAE/g,在US-HAD饼干中为13.882mgGAE/g。UHPLC-ESI-MS分析显示,与对照相比,强化饼干中的酚类化合物含量增加。感官分析强调了美国HAD饼干的黑莓风味和整体可接受性,统计分析证实了它们优越的营养和感官品质。将US-HAD黑莓粉整合到饼干中有助于减少食物浪费并增强烘焙食品的营养成分,提供具有健康益处的功能性食品。这项工作为开发丰富的功能cookie提供了科学依据,为利用受损水果提供健康和可持续的替代方案。
    In response to the global challenge of food wastage and high perishability of blackberries, this study evaluated the use of ultrasound-assisted hot air drying (US-HAD) to convert downgraded blackberries into powders, comparing it with traditional hot air drying (HAD). US-HAD reduced the drying time and achieved a final moisture content of 12%. Physicochemical analyses (colourimetry, total soluble solids, titratable acidity, and total phenolic content) were conducted on fresh fruit, powders, and fortified cookies. US-HAD cookies exhibited promising antioxidant activity, with ABTS values ranging from 8.049 to 8.536 mmol TEAC/100 g and DPPH values from 8.792 to 9.232 mmol TEAC/100 g, significantly higher than control cookies. The TPC was 13.033 mgGAE/g in HAD cookies and 13.882 mgGAE/g in US-HAD cookies. UHPLC-ESI-MS analysis showed an increase in phenolic compounds content in fortified cookies compared to the control. Sensory analysis highlighted a superior blackberry flavour and overall acceptability in US-HAD cookies, with statistical analysis confirming their superior nutritional and sensory qualities. Integrating US-HAD blackberry powder into cookies helps reduce food waste and enhances the nutritional profiles of baked goods, offering functional foods with health benefits. This work provides a scientific basis for developing enriched functional cookies, offering a healthy and sustainable alternative for utilising damaged fruits.
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  • 文章类型: Journal Article
    在这项研究中,热水处理(WT),超声治疗(UT),超声波-氢氧化钠处理(UST),超声波酶处理(UET),采用超声波-微波处理(UMT)处理甘薯。结构,物理化学,提取的可溶性膳食纤维(SDF)的功能特性被命名为WT-SDF,UT-SDF,UST-SDF,UET-SDF,和UMT-SDF,分别。扫描电子显微镜(SEM),傅里叶变换红外光谱(FT-IR),X射线衍射(XRD)热性能,采用Brunauer-Emmett-Teller(BET)分析。结构结果表明,UST-SDF表现出最佳的热稳定性,结晶度最高,和最大比表面积。此外,与热水提取相比,超声波提取,或超声波提取结合其他方法,增强了SDF的物理化学和功能特性,包括提取率,持水量(WHC),持油能力(OHC),葡萄糖吸附容量(GAC),葡萄糖透析迟缓指数(GDRI),胆酸钠吸附容量(SCAC),胆固醇吸附能力(CAC),亚硝酸根离子吸附容量(NIAC),和抗氧化性能。具体来说,UST-SDF和UMT-SDF显示出更好的提取率,WHC,OHC,广汽,CAC,SCAC,和NIAC值高于其他样品。总之,这些结果表明,UST和UMT可用作甘薯SDF的理想提取方法,UST-SDF和UMT-SDF在功能食品工业中显示出巨大的潜力。
    In this study, hot water treatment (WT), ultrasonic treatment (UT), ultrasonic-sodium hydroxide treatment (UST), ultrasonic-enzyme treatment (UET), and ultrasonic-microwave treatment (UMT) were used to treat sweet potatoes. The structural, physicochemical, and functional properties of the extracted soluble dietary fibres (SDFs) were named WT-SDF, UT-SDF, UST-SDF, UET-SDF, and UMT-SDF, respectively. Scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), thermal properties, and Brunauer-Emmett-Teller (BET) analysis were employed. The structural results indicated that the UST-SDF exhibited the best thermal stability, highest crystallinity, and maximum specific surface area. Moreover, compared to hot water extraction, ultrasonic extraction, or ultrasonic extraction in combination with other methods, enhanced the physicochemical and functional properties of the SDF, including extraction yield, water-holding capacity (WHC), oil-holding capacity (OHC), glucose adsorption capacity (GAC), glucose dialysis retardation index (GDRI), sodium cholate adsorption capacity (SCAC), cholesterol adsorption capacity (CAC), nitrite ion adsorption capacity (NIAC), and antioxidant properties. Specifically, the UST-SDF and UMT-SDF showed better extraction yield, WHC, OHC, GAC, CAC, SCAC, and NIAC values than the other samples. In summary, these results indicate that UST and UMT could be applied as ideal extraction methods for sweet potato SDF and that UST-SDF and UMT-SDF show enormous potential for use in the functional food industry.
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  • 文章类型: Journal Article
    Diospyrosbatokana(Ebenaceae)是一种有价值的药用植物,在赞比亚的野外生长。水植物粗提物在治疗氧化应激和微生物相关疾病方面具有重要价值。在这项研究中,使用超高压液相色谱串联高分辨率质谱(UHPLC-HRMS)初步鉴定了植物叶片中的生物活性代谢物。使用MZmine3.6处理原始LCMS数据。Pyrenoprol,N-[1-(二乙基氨基)-3-吗啉-4-基丙-2-基]-2,2-二苯基乙酰胺,氯沙坦,和异肾上腺素,(2E,4E)-N-[2-(4-羟基苯基)乙基]十二-2,4-二烯酰胺是使用LCMS-MZmine3.6从研究的植物中鉴定的许多代谢物之一。此外,将计算机抗炎分子对接应用于五(5)种代谢物,目的是预测代谢物抑制COX-2酶的能力。使用自动对接工具对五种代谢物进行对接模拟。使用DiscoveryStudio可视化了复合物的最低结合能,2021年客户端l分子查看器。Pyrenoprol,(发现N-[1-(二乙基氨基)-3-吗啉-4-基丙-2-基]-2,2-二苯基乙酰胺)和氯沙坦与标准抗炎药相比,对COX-2的结合能最低,双氯芬酸.此外,结合亲和力,抑制常数,和配体效率证明了丙炔酚,N-[1-(二乙基氨基)-3-吗啉-4-基丙-2-基]-2,2-二苯基乙酰胺,氯沙坦,异肾上腺素和(2E,4E)-N-[2-(4-羟基苯基)乙基]十二烷基-2,4-二烯酰胺可用作抗炎药候选物,支持巴托克纳(D.batokana)的传统用途。然而,生物利用度雷达和理化性质只能预测氯沙坦,葛瑞酚,和(2E,4E)-N-[2-(4-羟基苯基)乙基]十二烷-2,4-二烯酰胺是生物可利用的和合适的候选药物。计算机模拟和ADMET分析,表明这5种代谢物可用作与标准药物相当的抗炎药,双氯芬酸和布洛芬.然而,需要体外和体内研究来进一步支持我们的发现.
    Diospyros batokana (Ebenaceae) is a valuable medicinal plant that grows in the wild in Zambia. The aqua crude plant extract is valuable in treating oxidative stress and microbes-related diseases. In this study, bioactive metabolites from the leaf of the plant were tentatively identified using ultra-high-pressure liquid chromatography tandem high-resolution mass spectrometry (UHPLC-HRMS). Raw LCMS data were processed using MZmine3.6. Pyrenophorol, N-[1-(diethylamino)-3-morpholin-4-ylpropan-2-yl]-2,2-diphenylacetamide, losartan, and isoarthonin, (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide were among the many metabolites identified from the plant studied using LCMS-MZmine 3.6. Furthermore, in silico anti-inflammatory molecular docking was applied to the five (5) metabolites with the aim of predicting the ability of the metabolites to inhibit the COX-2 enzyme. The docking simulation for the five metabolites was executed using the Auto-dock tools. The lowest binding energy of the complexes was visualized using Discovery Studio, 2021 Client l molecular viewer. Pyrenophorol, (N-[1-(diethylamino)-3-morpholin-4-ylpropan-2-yl] -2,2-diphenylacetamide) and losartan were found to provide the lowest binding energy to COX-2 compared to the standard anti-inflammatory drug, diclofenac. Furthermore, binding affinities, inhibition constants, and ligand efficiencies demonstrated that pyrenophorol, N-[1-(diethylamino)-3-morpholin-4-ylpropan-2-yl]-2,2-diphenylacetamide, losartan, isoarthonin and (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide could be useful as anti-inflammatory drug candidates supporting the traditional uses of D. batokana. However, the bioavailability radar and physicochemical properties only predict losartan, pyrenophorol, and (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide to be bioavailable and suitable drug candidates. In silico and ADMET analysis, shows that the five metabolites could be used as anti-inflammatory drugs comparable to the standard drugs, diclofenac and ibuprofen. However, in vitro and in vivo studies are needed to further support our findings.
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