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Physico-chemical, textural and consumers’ acceptability of biscuits made from composite flour of wheat, fermented soybean-hull and date-pulp 用小麦、发酵大豆壳和枣泥复合面粉制成的饼干的理化、质地和消费者接受度
Pub Date : 2024-07-18 DOI: 10.4038/cjs.v53i3.8408
R. M. Kayode, O. R. Egwumah, B. I. Kayode, V. A. Joshua
Soybean hull consist of complex polysaccharides that cannot be digested by human’s alimentary canal and is usually discarded during processing. These complexes can be broken down by fermentation into simpler and more available forms. This research used solid state fermentation process with some microbes to ferment soybean hull for flour production and investigated the proximate, textural, physical and sensory properties of biscuits produced from composite flour of wheat and fermented soybean hull with date-pulp flour as a sugar replacement in the biscuit production. The proximate composition of the biscuit showed increasing protein (10.15 to 12.25 %), lipids (20.14 to 22.95 %), ash (2.07 to 2.16 %), fibre (1.23 to 1.38 %) and moisture contents (4.65 to 6.03 %) while the carbohydrate content (60.1 to 56.1%) decreased with increasing soybean hull flour. The weight (12.03 to 15.30 g), thickness (6.24 to 7.38 mm), density (5.08 to 5.18 g/cm3), and spread ratio (7.32 to 8.76) of the biscuit increased while its diameter (54.11 to 54.94 mm), decreased, and its volume (5.08 to 5.18 cm3) exhibited no particular trend. No significant difference (p≤0.05) was observed in the textural properties of the biscuit but those produced from 16% soybean hull flour fermented with B. subtilis for 72hrs, and 4% soybean hull flour, fermented with A. oryzae for 72hrs were the most preferred. Therefore, supplementing wheat flour with soybean hull flour fermented with A. oryzea at 72hrs and B. subtilis at 72hrs significantly improved the nutritional quality of biscuit without adverse effects on its physical, textural and sensory properties.
大豆壳由复杂的多糖组成,无法被人类消化道消化,通常在加工过程中被丢弃。这些复杂的多糖可以通过发酵分解成更简单、更可用的形式。这项研究采用固态发酵工艺,用一些微生物发酵大豆壳来生产面粉,并研究了用小麦和发酵大豆壳的复合面粉生产的饼干的近似物、质地、物理和感官特性。饼干的近似成分显示,蛋白质(10.15%至 12.25%)、脂类(20.14%至 22.95%)、灰分(2.07%至 2.16%)、纤维(1.23%至 1.38%)和水分含量(4.65%至 6.03%)均有所增加,而碳水化合物含量(60.1%至 56.1%)则随着豆壳粉的增加而减少。饼干的重量(12.03 至 15.30 克)、厚度(6.24 至 7.38 毫米)、密度(5.08 至 5.18 克/立方厘米)和铺展率(7.32 至 8.76)均有所增加,而直径(54.11 至 54.94 毫米)有所减少,体积(5.08 至 5.18 立方厘米)没有特别的变化趋势。在饼干的质地特性方面没有观察到明显差异(p≤0.05),但用枯草杆菌发酵 72 小时的 16% 大豆壳面粉和用奥氏酵母发酵 72 小时的 4% 大豆壳面粉制成的饼干最受欢迎。因此,在小麦粉中添加用奥氏酵母发酵 72 小时和用枯草芽孢杆菌发酵 72 小时的豆壳粉,可显著提高饼干的营养质量,而不会对其物理、质地和感官特性产生不利影响。
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引用次数: 0
An in-vitro gastric digestion model with peristalsis function for the analysis of the food gastric digestion 带蠕动功能的体外胃消化模型,用于分析食物的胃消化情况
Pub Date : 2024-07-18 DOI: 10.4038/cjs.v53i3.8200
P. P. S. Sachinthaka, K. L. N. U. Liyanage, G. M. Somaratne, A. Hettiarachchi, K. A. K. L. Chandrasiri, A. A. P. S. Amarasinghe, F. H. C. A. Silva, M. S. How, B. D. R. Prasantha
In vitro models of the human stomach offer a robust platform to explore the physicochemical processes during gastric digestion. In Sri Lanka, limited research has been conducted on the digestion behavior of diverse food structures using in vitro digestion models. This study aims to create a custom-built in vitro gastric digestion model, specifically designed for Sri Lankan laboratories to analyze food digestion in a simulated stomach environment. The physical model comprises a butyl rubber chamber simulating the stomach, 4 nylon rollers with 2 rubber belts, driven by geared motors, and 6 nylon pulleys, creating continuous contractions of the rubber chamber. The model simulates the peristaltic movements of the stomach wall, with contraction waves occurring at a frequency of approximately 3 cycles per minute, mimicking in vivo peristaltic movement. Gastric sieving, secretion, emptying, and temperature control mechanisms are employed to recreate dynamic gastrointestinal conditions. A polyester mesh bag with a pore size of 1.5 mm replicates the gastric sieving function, while manual gastric emptying is performed. Gastric juice is secreted into the chamber at a rate of 2.5 mL/min using a programmed peristaltic pump, and an automated temperature control system maintains the ambient temperature at 37 °C. In conclusion, this developed gastric device serves as an effective tool for studying the gastric digestion of various food structures within a simulated stomach environment.
人体胃的体外模型为探索胃消化过程中的物理化学过程提供了一个强大的平台。在斯里兰卡,利用体外消化模型对各种食物结构的消化行为进行的研究十分有限。本研究旨在创建一个定制的体外胃消化模型,专为斯里兰卡实验室分析模拟胃环境中的食物消化过程而设计。物理模型包括一个模拟胃的丁基橡胶室、4 个尼龙滚筒和 2 条橡胶带(由齿轮电机驱动),以及 6 个尼龙滑轮,使橡胶室产生持续收缩。该模型模拟了胃壁的蠕动运动,收缩波的频率约为每分钟 3 个周期,模拟了体内的蠕动运动。还采用了胃筛滤、分泌、排空和温度控制机制,以再现动态胃肠道状况。孔径为 1.5 毫米的聚酯网袋可模拟胃的筛分功能,而人工胃排空则是通过网袋进行的。胃液通过一个编程蠕动泵以 2.5 毫升/分钟的速度分泌到胃腔中,自动温度控制系统将环境温度保持在 37 °C。总之,这种开发的胃装置是在模拟胃环境中研究各种食物结构胃消化的有效工具。
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引用次数: 0
Optimization of chemical treatments on the mechanical properties of banana leaves 优化化学处理对香蕉叶机械性能的影响
Pub Date : 2024-07-02 DOI: 10.4038/cjs.v53i3.8380
S. Kalina, R. Kapilan, I. Wickramasinghe, S. B. Navaratne
Plant leaves, especially from bananas, have been used in food packing for a long time, and it has been proven that banana leaves possess the best attributes in developing bio-degradable packaging materials. The current study aims to determine the effects of four types of chemical treatments on the mechanical properties of banana leaves and to optimize the treatment conditions. Mature banana leaves were immersed in chemicals, namely glycerin (25%, 33%), citric acid (0.5%, 1%), calcium hydroxide  (3%, 5%), and sodium chloride (5%, 10%) for seven days while drawing samples daily for testing. The treated samples were tested for mechanical properties such as hardness, tear resistance, and load-bearing capacity, using recommended protocols with slight modifications. The multi-response optimization was done using the statistical method named Grey Relational Analysis to select the best treatment setting. The results revealed that  the treatments of citric acid solution (0.5%) for one day and two days, Glycerin (33.3%) for one day and two days, and NaCl solution (10%) for one day were among the first five in the Grey Relational Grades obtained for multi-response optimization and demonstrated a significant (p<0.05) increment for all the three mechanical properties. Hence, the selected chemical treatments positively affect the mechanical properties of banana leaves at their optimum treatment conditions.
植物叶片,尤其是香蕉叶,在食品包装中的应用由来已久,事实证明,香蕉叶在开发生物可降解包装材料方面具有最佳特性。本研究旨在确定四种化学处理对香蕉叶机械性能的影响,并优化处理条件。将成熟的香蕉叶浸泡在甘油(25%、33%)、柠檬酸(0.5%、1%)、氢氧化钙(3%、5%)和氯化钠(5%、10%)等化学品中七天,同时每天抽取样品进行测试。对处理过的样品进行了机械性能测试,如硬度、抗撕裂性和承载能力,测试采用的是建议的方案,并稍作修改。使用名为 "灰色关系分析 "的统计方法进行了多反应优化,以选择最佳处理设置。结果显示,柠檬酸溶液(0.5%)处理一天和两天、甘油(33.3%)处理一天和两天以及氯化钠溶液(10%)处理一天的处理方法在多反应优化灰色关系等级中名列前五位,并且对所有三种机械性能都有显著的提高(p<0.05)。因此,在最佳处理条件下,所选化学处理对香蕉叶的机械性能有积极影响。
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引用次数: 0
Incidence, Characterization and Pathogenicity of Seed-Borne Fungi of Lentil (Lens culinaris L.) in Pakistan 巴基斯坦扁豆(Lens culinaris L.)种子真菌的发生率、特征和致病性
Pub Date : 2024-07-02 DOI: 10.4038/cjs.v53i3.8307
Maham Sajjad, K. Akhtar, Najeeb Ullah, Muhammad Jawad Asghar
Lentil (Lens culinaris Medik.) is an important protein-rich Rabi pulse crop after chickpea in Pakistan. Its area and production in the country is decreasing drastically due to its susceptibility to various biotic and abiotic stresses. Among biotic-stresses, seed-borne fungi are the most imperative issue and the accurate identification and characterization of target pathogen isolates/races is crucial for the management of plant diseases in lentils. Therefore, the current study was performed to identify the fungi associated with lentil seeds, to confirm their pathogenicity and to assess their incidence. For this purpose, isolation of fungal pathogens was made on potato dextrose agar medium (PDA) from 56 Lens culinaris L. genotypes. These pathogens were characterized using morphological and molecular techniques and their pathogenicity was performed following blotter paper and agar plate method. Seven fungi belonging to five genera were isolated from lentil seeds (Fusarium avenaceum, Alternaria alternata, Aspergillus flavus, Aspergillus niger, Aspergillus tubingensis, Penicillium citrinum and Bipolaris sorokiniana) of different genotypes. Of these seven fungal species, F. avenaceum, A. tubingensis and B. sorokiniana are new records for lentil seeds from Pakistan.  Aspergillus flavus was found to occur in high frequency followed by A. niger, F. avenaceum, P. citrinum, A. alternata, A. tubingensis and B. sorokiniana. Under pathogenicity test on blotter paper and on PDA F. avenaceum, A. flavus, A. niger, A. tubingensis were highly pathogenic, while A. alternata, P. citrinum and B. sorokiniana were found to be less pathogenic. The presence of well-known toxigenic fungal pathogens in lentil seeds suggests the possible risk of contamination of the seeds and enhances the possibility of pre- and post-infections of crop. Therefore, the present study will help to devise effective management strategies to reduce contamination in seeds and also to control the further spread of these pathogens to reduce crop losses.
扁豆(Lens culinaris Medik.)由于容易受到各种生物和非生物胁迫的影响,其在巴基斯坦的种植面积和产量正在急剧下降。在生物胁迫中,种子传播的真菌是最紧迫的问题,准确鉴定和描述目标病原体分离物/品系对扁豆植物病害的管理至关重要。因此,本研究旨在鉴定与扁豆种子相关的真菌,确认其致病性并评估其发病率。为此,在马铃薯葡萄糖琼脂培养基(PDA)上从 56 种 Lens culinaris L. 基因型中分离出了真菌病原体。利用形态学和分子技术对这些病原体进行了鉴定,并采用吸墨纸和琼脂平板法对其致病性进行了测定。从不同基因型的扁豆种子中分离出了属于 5 个属的 7 种真菌(镰刀菌属、交替互生菌属、黄曲霉属、黑曲霉属、管曲霉属、柠檬青霉属和 Bipolaris sorokiniana)。在这七种真菌中,F. avenaceum、A. tubingensis 和 B. sorokiniana 是巴基斯坦扁豆种子的新记录。 发现黄曲霉的出现频率较高,其次是黑曲霉、venaceum、枸橼酸曲霉、交替曲霉、管状曲霉和 B. sorokiniana。在吸墨纸和 PDA 上进行的致病性测试中,F. avenaceum、A. flavus、A. niger、A. tubingensis 的致病性较高,而 A. alternata、P. citrinum 和 B. sorokiniana 的致病性较低。扁豆种子中存在众所周知的致毒真菌病原体,这表明种子可能存在被污染的风险,并增加了作物受到事前和事后感染的可能性。因此,本研究将有助于制定有效的管理策略,以减少种子污染,并控制这些病原体的进一步传播,从而减少作物损失。
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引用次数: 0
Synthesis of cellulose nano fiber from palmyrah fruit fiber and its applicability as a reinforcement agent on starch based biodegradable film 从棕榈果纤维中合成纤维素纳米纤维并将其用作淀粉基生物降解薄膜的增强剂
Pub Date : 2024-06-11 DOI: 10.4038/cjs.v53i3.8257
R. S. Akshana, N. Sobini, T. Kirushanthi, S. Srivijeindran
The global trend in packaging is shifting towards environmentally friendly, natural materials that decompose easily. Among the bio-based packaging materials, starch is a renewable, biodegradable, bio-compatible, and easily accessible source. However, starch-based biodegradable films depict weak mechanical properties compared with synthetic polymers. This problem can be solved by incorporating reinforcement fillers into the starch matrix. Palmyrah fruit (Borassus flabellifer L.) waste can be a good source to obtain fillers due to its high cellulose content. The aim of the study was to investigate the reinforcement of starch-based biodegradable films with the incorporation of pure cellulose nanofiber (CNF) obtained from palmyrah fruit fiber (PFF). Chemical treatments such as alkaline treatment (4% NaOH), bleaching [1% Ca(OCl)2], and acid hydrolysis (10 moldm-3 H2SO4) were done successively to obtain pure CNF from PFF. CNF was characterized using FTIR and particle size distribution (PSD) was analyzed by granulometry. The yield of CNF from PFF was 37.890±0.008 %. The results of FTIR depicted CNF was synthesized successfully. Five different biodegradable films were prepared by varying the amount of palmyrah tuber starch (4.5-2.5 w/w %) and CNF (0.0-2.0 w/w %) while the amount of glycerin (1.5 w/w %) and gelatin (1 w/w %) were kept constant. PSD results revealed that nano-sized CNF (10-100 nm) was synthesized successfully. The optimized film was selected based on the tensile strength and low water vapor transmission rate. Optimized film formulation, with palmyra tuber starch (3 w/w %) and CNF (1.5 w/w %) showed desirable physical, mechanical and optical properties, including the thickness, moisture content, water vapor transmission rate, water uptake, transparency at 600 nm, water activity, water solubility and tensile strength of 0.192±0.004 mm, 11.07±0.04 %, 3.870±0.005 g/m2.day, 22.34±0.05 %, 3.97±0.01 %, 0.440±0.001, 51.68±0.140 % and 9.55 MPa respectively. All films showed excellent soil biodegradability within two weeks. In conclusion, palmyra fruit CNF can be effectively used to reinforce starch-based biodegradable packaging films.
全球包装趋势正转向使用环保、易分解的天然材料。在生物基包装材料中,淀粉是一种可再生、可生物降解、与生物相容且容易获得的材料。然而,与合成聚合物相比,淀粉基生物降解薄膜的机械性能较弱。在淀粉基质中加入增强填料可以解决这一问题。棕榈果(Borassus flabellifer L.)废料纤维素含量高,是获得填料的良好来源。本研究的目的是通过加入从棕榈果纤维(PFF)中获得的纯纤维素纳米纤维(CNF)来研究淀粉基生物可降解薄膜的增强问题。先后进行了碱处理(4% NaOH)、漂白[1% Ca(OCl)2]和酸水解(10modm-3 H2SO4)等化学处理,从 PFF 中获得了纯净的 CNF。CNF 采用傅立叶变换红外光谱进行表征,粒度分布(PSD)采用粒度仪进行分析。从 PFF 中得到的 CNF 产率为 37.890±0.008%。傅立叶变换红外光谱的结果表明成功合成了 CNF。通过改变棕榈块茎淀粉(4.5-2.5 w/w %)和 CNF(0.0-2.0 w/w %)的用量,制备了五种不同的生物降解薄膜,而甘油(1.5 w/w %)和明胶(1 w/w %)的用量保持不变。PSD 结果表明,成功合成了纳米级 CNF(10-100 nm)。根据拉伸强度和低水蒸气透过率选择了优化薄膜。含有棕榈块茎淀粉(3 w/w %)和 CNF(1.5 w/w %)的优化薄膜配方显示出理想的物理、机械和光学性能,包括厚度、含水率、水蒸气透过率、吸水率、600 纳米波长下的透明度、水活性、水溶性和拉伸强度(0.薄膜的厚度、含水率、水蒸气透过率、吸水率、600 纳米透明度、水活性、水溶性和拉伸强度分别为 0.192±0.004 mm、11.07±0.04 %、3.870±0.005 g/m2.day、22.34±0.05 %、3.97±0.01 %、0.440±0.001、51.68±0.140 % 和 9.55 MPa。所有薄膜在两周内均表现出良好的土壤生物降解性。总之,棕榈果 CNF 可有效用于增强淀粉基生物降解包装膜。
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引用次数: 0
Characterization of physicochemical parameters and insect composition in a reservoir in Northern Akwa Ibom State, Nigeria 尼日利亚阿夸伊博姆州北部一个水库的理化参数和昆虫组成特征
Pub Date : 2024-06-11 DOI: 10.4038/cjs.v53i3.8174
U. Jonah, I. I. Akpan
This study was conducted in a reservoir located in Mbiabet Ikot Udo community, Northern Akwa Ibom State, Nigeria, to assess the physicochemical status, composition and abundance of aquatic insects. Samples were collected from June 2022 to January 2023 and all the parameters were evaluated using standard methods. The results revealed that temperature ranged from 22.7 to 30.6°C, TDS (153 – 238 mgL-1), EC (153 – 238μScm-1), TDS (97.9 –152.3mgL-1), pH (6.3 – 8.1), DO (2.22 – 5.14 mgL-1), TSS (1.62 – 6.34 mgL-1), NO-3 (1.53 – 5.68 mgL-1), PO-4 (2.18 – 4.16 mgL-1), Mg2+ (3.92 – 5.36 mgL-1), Ca2+ (5.39 – 8.13 mgL-1), Na+ (0.72 – 2.37 mgL-1), K+ (0.68 – 1.48 mgL-1), BOD (1.34 – 6.46mgL-1), Ni (0.001 – 0.08 mgL-1), Fe (0.1 – 0.3 mgL-1), Pb (0.003 – 0.008 mgL-1), Cu (0.01 – 1.3 mgL-1) and Cd (0.002 – 0.008). There were significant temporal variations in some of these parameters. However, all the parameters were within the acceptable limits, except for TSS, BOD, DO, Ni, Cu and Fe. A total of 185 species of aquatic insects, in five taxonomic orders and 10 families, were recorded. Odonata had the highest percentage (40.5%), followed by Hemiptera (25.0%), and Diptera had the lowest percentage (8.6%). The dominant family was Aeshnidae (18.9%) while the least percentage was from Pleidae (1.1%). The analysis revealed that parameters such as temperature, DO, pH, Ca2+, EC, TDS and Cu negatively influenced the abundance of aquatic insects coupled with seasonal influence.
本研究在尼日利亚阿夸伊博姆州北部 Mbiabet Ikot Udo 社区的一个水库中进行,以评估水生昆虫的理化状态、组成和数量。样本采集时间为 2022 年 6 月至 2023 年 1 月,所有参数均采用标准方法进行评估。结果显示,温度范围为 22.7 至 30.6°C,TDS(153 - 238 mgL-1),EC(153 - 238μScm-1),TDS(97.9 - 152.3mgL-1),pH(6.3 - 8.1),DO(2.22 - 5.14 mgL-1),TSS(1.62 - 6.34 mgL-1),NO-3(1.53 - 5.68 mgL-1),PO-4(2.18 - 4.16 mgL-1)、Mg2+(3.92 - 5.36 mgL-1)、Ca2+(5.39 - 8.13 mgL-1)、Na+(0.72 - 2.37 mgL-1)、K+(0.68 - 1.48 mgL-1)、BOD(1.34 - 6.镍(0.001 - 0.08 mgL-1)、铁(0.1 - 0.3 mgL-1)、铅(0.003 - 0.008 mgL-1)、铜(0.01 - 1.3 mgL-1)和镉(0.002 - 0.008)。其中一些参数存在明显的时间变化。不过,除了总悬浮固体、生化需氧量、溶解氧、镍、铜和铁外,其他参数都在可接受范围内。共记录到 185 种水生昆虫,分属 5 个分类目和 10 个科。鸟纲所占比例最高(40.5%),其次是半翅目(25.0%),双翅目所占比例最低(8.6%)。占优势的科属是网蝽科(18.9%),而褶蝽科所占比例最低(1.1%)。分析表明,温度、溶解氧、pH 值、Ca2+、EC、TDS 和 Cu 等参数对水生昆虫的数量有负面影响,同时还受季节影响。
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引用次数: 0
Urea cocrystals: the fertilizer industry’s next big thing 尿素晶体:化肥行业的下一个风口
Pub Date : 2024-06-11 DOI: 10.4038/cjs.v53i3.8437
N. Adassooriya
No abstract available
无摘要
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引用次数: 0
Fine root biomass and soil properties in burnt and unburnt community grasslands of Cachar district, Assam, Northeast India 印度东北部阿萨姆邦卡恰尔地区烧毁和未烧毁群落草地的细根生物量和土壤特性
Pub Date : 2024-05-22 DOI: 10.4038/cjs.v53i2.8248
Ashim Das Astapati, Ashesh Kumar Das
Community grasslands, inhabited by Imperata cylindrica, in northeast India contribute culturally to the rural landscape in the region. A study carried out to examine the fine root biomass and soil properties of these grasslands. Using iron cores, dry matter of fine roots and some soil parameters were determined sequentially across different depths. The results revealed that fine root biomass dynamics followed unimodal growth curve with one peak during the study period. In burnt plot, fine root biomass varied from 95.8 - 199.8 gm/m2, 47.9 - 94.2 gm/m2 and 27.0 - 58.7 gm/m2 in 0-10 cm, 10-20 cm and 20-30 cm depths, respectively. The corresponding values for unburnt plot were 99.9 - 206.7, 51.6 - 94.63 and 27.0 - 58.9 gm/m2. Fine roots were concentrated in the surface soil layer and decreased down the soil profile. In terms of the temporal variations, the maximum accumulation of dry matter was reported during the winter months. High content of soil organic carbon (%) and nitrogen (%) were recorded in the topsoil in contrast to the subsoil over two plots. The data indicated that the soil organic carbon and fine root biomass were significantly correlated at p < 0.001. The carbon stocks of topsoil were recorded as 10.79 and 9.52 t C/ha for burnt and unburnt plots, respectively.
印度东北部由圆柱香豌豆(Imperata cylindrica)栖息的群落草原为该地区的乡村景观做出了文化上的贡献。一项研究旨在考察这些草地的细根生物量和土壤特性。利用铁芯,按顺序测定了不同深度的细根干物质和一些土壤参数。结果表明,在研究期间,细根生物量的动态生长曲线呈单峰状。在烧毁的地块中,0-10 厘米、10-20 厘米和 20-30 厘米深度的细根生物量分别为 95.8 - 199.8 克/平方米、47.9 - 94.2 克/平方米和 27.0 - 58.7 克/平方米。未燃烧地块的相应值分别为 99.9 - 206.7 克/平方米、51.6 - 94.63 克/平方米和 27.0 - 58.9 克/平方米。细根主要集中在表层土壤,并沿着土壤剖面向下减少。从时间变化来看,冬季的干物质积累最多。在两个地块中,表层土壤与底层土壤相比,土壤有机碳(%)和氮(%)含量较高。数据表明,土壤有机碳与细根生物量存在显著相关性(p < 0.001)。烧毁和未烧毁地块表层土壤的碳储量分别为 10.79 吨碳/公顷和 9.52 吨碳/公顷。
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引用次数: 0
Computer-aided drug design to discover DNMT inhibitors from phytochemicals 利用计算机辅助药物设计从植物化学物质中发现 DNMT 抑制剂
Pub Date : 2024-05-22 DOI: 10.4038/cjs.v53i2.8262
L. R. L. S. Kumari, W. R. P. Wijesinghe
Inhibitors of DNA methyltransferase (DNMTs) are now a major family of epigenetic targets with therapeutic interest. However, only two cytosine analogues 5-azacytosine (azacytidine) and 20-deoxy-5-azacytidine (decitabine), have been approved as the most cutting-edge medications for treating epigenetic cancer with some restrictions. In this context, computational methods that rely on quantitative structure-activity relationship (QSAR) play a crucial role allowing us to predict the biological activity of potential molecules based on the theoretically calculated physicochemical properties of these compounds. When coupled with machine learning (ML), QSAR approaches create an ideal platform for discovering potential drug candidates. In this study, three Machine Learning (ML) models; Random Forest, Support Vector Machine, and Artificial Neural Network, were trained using modified TeachOpenCADD KNIME workflows and applied it to the identification of plant molecules that are structurally similar to the active pharmaceuticals of current DNMT inhibitors. Then molecular docking simulations were performed using AutoDock Vina, employing two human DNMT structures (PDB codes: 4WXX and 2QRV) as target proteins and the predicted phytochemicals as ligands. Additionally, we focused on the R882H mutation hotspot in the catalytic domain of DNMT3A, which is associated with aberrant DNA methylation in acute myeloid leukemia (AML). Consequently, the structure of R882H DNMT3A (PDB code: 6W8J) was docked with the identified novel ligands. As a result of our computational analysis, eight phytochemicals were predicted as potential DNMT inhibitors through the ML approaches from KNIME. Subsequently, three of these phytochemicals, namely Herbacetin, Kaempferide, and Morin were identified as virtual hits against DNMTs following the molecular docking simulations. Overall, our study demonstrates the effectiveness of this computational strategy in identifying DNMT inhibitors. These findings hold promise for the discovery of potent and selective anticancer drugs targeting DNMTs.
DNA 甲基转移酶(DNMTs)抑制剂目前已成为具有治疗意义的主要表观遗传靶标。然而,目前只有两种胞嘧啶类似物 5-氮杂胞嘧啶(azacytosine)和 20-脱氧-5-氮杂胞嘧啶(decitabine)已被批准作为治疗表观遗传癌症的最前沿药物,但有一些限制。在这种情况下,依赖于定量结构-活性关系(QSAR)的计算方法发挥了至关重要的作用,使我们能够根据这些化合物的理论计算理化性质来预测潜在分子的生物活性。当与机器学习(ML)相结合时,QSAR 方法为发现潜在候选药物创造了一个理想的平台。在本研究中,使用修改过的 TeachOpenCADD KNIME 工作流训练了随机森林、支持向量机和人工神经网络这三种机器学习(ML)模型,并将其应用于识别与当前 DNMT 抑制剂活性药物结构相似的植物分子。然后,以两个人类 DNMT 结构(PDB 代码:4WXX 和 2QRV)为目标蛋白,以预测的植物化学物质为配体,使用 AutoDock Vina 进行分子对接模拟。此外,我们还关注了 DNMT3A 催化结构域中的 R882H 突变热点,该突变与急性髓性白血病(AML)中的异常 DNA 甲基化有关。因此,我们将 R882H DNMT3A(PDB 代码:6W8J)的结构与已确定的新型配体进行了对接。计算分析的结果显示,通过 KNIME 的 ML 方法,8 种植物化学物质被预测为潜在的 DNMT 抑制剂。随后,经过分子对接模拟,其中三种植物化学物质,即草本乙素、山奈苷和莫林,被确定为针对 DNMT 的虚拟命中物。总之,我们的研究证明了这种计算策略在鉴定 DNMT 抑制剂方面的有效性。这些发现为发现针对 DNMT 的强效选择性抗癌药物带来了希望。
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引用次数: 0
Ethnobotanical assessment of medicinal plants in Trans-Himalaya of Nepal 尼泊尔外喜马拉雅地区药用植物的人种植物学评估
Pub Date : 2024-05-14 DOI: 10.4038/cjs.v53i2.8148
D. Adhikari, S. Timilsina, M. S. Miya, R. Prasai, B. D. B. G. Pageni, R. Thapa, J. Bhandari
Nepal harbors many ethnomedicinal plants distributed throughout the country’s diverse geography. It is crucial to document plants’ ethnobotanical knowledge for further research and conservation. This study aimed to conduct a quantitative ethnobotanical analysis of the medicinal plants used in the Varagung Muktichhetra Rural Municipality of Mustang District, Nepal. Data were collected through a household survey (N = 101), using snowball sampling with 40% sampling intensity, 12 Key Informant Interviews (KIIs), and two Focus Group Discussions (FGDs). The data was analyzed using different quantitative tools: Informant consensus factor (Fic), Fidelity Level (FL), and Use Values (UV). A total of 54 medicinal plants belonging to 32 families were documented, which were used to treat 40 different ailments. The family Asteraceae represented the maximum number of plants being used. Herbs were most frequently used (59%), and root (n =10) was the most used plant part. Neopicrorhiza scrophulariiflora was the most frequently used and preferred species (FL = 65% and UV = 0.62). Fever (Fic = 0.88) and gastrointestinal disorder (Fic = 0.86) were the major ailment categories treated. Oral (76%) was the main route of administration of medicines in the body, and the most used form of medicine preparation was paste (46%). Unsustainable harvesting, illegal collection, and forest fire were the major threats to medicinal plants and were highly significant after applying the non-parametric Friedman test. Enactment of a policy that focuses on conservation, sustainable harvesting, and domestication of highly valued medicinal plants is recommended to policymakers.
尼泊尔蕴藏着许多民族药用植物,它们分布在该国多样的地理环境中。记录植物的民族植物学知识对于进一步研究和保护至关重要。本研究旨在对尼泊尔 Mustang 县 Varagung Muktichhetra 乡镇使用的药用植物进行定量民族植物学分析。数据是通过家庭调查(N = 101)、40% 抽样密度的滚雪球抽样、12 次关键信息提供者访谈 (KII) 和两次焦点小组讨论 (FGD) 收集的。使用不同的定量工具对数据进行了分析:受访者共识因子 (Fic)、忠实度 (FL) 和使用价值 (UV)。共记录了属于 32 个科的 54 种药用植物,这些植物可用于治疗 40 种不同的疾病。使用最多的植物是菊科。草药的使用频率最高(59%),根(n = 10)是使用最多的植物部分。葶苈子(Neopicrorhiza scrophulariiflora)是最常用和最喜欢的品种(FL = 65%,UV = 0.62)。发烧(Fic = 0.88)和胃肠功能紊乱(Fic = 0.86)是治疗的主要疾病类别。口服(76%)是人体给药的主要途径,最常用的药物制剂形式是膏剂(46%)。不可持续的采伐、非法采集和森林火灾是药用植物面临的主要威胁,这些威胁在应用非参数弗里德曼检验后具有高度显著性。建议政策制定者制定一项政策,重点关注高价值药用植物的保护、可持续采收和驯化。
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引用次数: 0
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Ceylon Journal of Science
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