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Microbial and Heavy Metal Contaminants in Herbal Preparations Sold in Maseru, Lesotho 在莱索托马塞卢出售的草药制剂中的微生物和重金属污染物
Pub Date : 2021-01-01 DOI: 10.11648/j.ijpc.20210704.13
Relebohile Mautsoe, Taelo Noko, Oriel Hlokoane
: The majority of the populations, both from developed and developing countries, use herbal preparations for primary healthcare purposes. In particular, the use of herbal preparations in Lesotho is high due to inadequate healthcare facilities and inaccessibility of healthcare services. Herbal preparations are inexpensive, easily accessible and culturally accepted than conventional medicines. Although herbal preparations are popularly used, they could be contaminated with pathogenic microbes, toxic heavy metals and non-metals, agrochemical residues, mycotoxins and endotoxins and, thus World Health Organization (WHO) recommends that herbal preparations should be evaluated for safety, efficacy and potency so as to protect the consumers. This study was, therefore, designed to evaluate heavy metals and microbial contaminants in some of the commercially available herbal preparations in Maseru, Lesotho. A total of five herbal preparations were randomly purchased from different areas of Maseru at market price and were subjected to toxic heavy metals and microbial load analysis in accordance to International pharmacopeia and European pharmacopeia. Antimicrobial sensitivity test was performed to the isolated microorganisms. Our results revealed that all of the five herbal preparations were found to be contaminated with fungi beyond WHO limit, 10 3 CFU/ml. Pseudomonas aeruginosa was also isolated in all the five herbal preparations. The isolated P. aeruginosa was found to be susceptible to ciprofloxacin and ceftriaxone, clinically used antibiotics. There was no growth of Staphylococcus aureus , Escherichia coli and Klebsiella pneumonia from all the five herbal preparations. Again, total coliform count in three samples exceeded 10 3 CFU/ml, WHO safety limits. Finally, all herbal preparations complied with the limit test for chlorides; however, only two herbal preparations complied with the limit tests for total heavy metals, less than 20ppm. Therefore, this study reports and concludes that herbal preparations sold in Maseru could be contaminated with pathogenic microorganisms, acid radical’s impurities and toxic heavy metal metals. The testing of herbal preparations for microbial and heavy metal contaminants is highly recommended and, may become mandatory.
发达国家和发展中国家的大多数人口都将草药制剂用于初级保健目的。特别是,在莱索托,由于保健设施不足和无法获得保健服务,草药制剂的使用率很高。与传统药物相比,草药制剂价格低廉,易于获得,并且在文化上被接受。虽然草药制剂被广泛使用,但它们可能受到病原微生物、有毒重金属和非金属、农用化学品残留物、真菌毒素和内毒素的污染,因此世界卫生组织(世卫组织)建议对草药制剂的安全性、有效性和效力进行评估,以保护消费者。因此,本研究旨在评价莱索托马塞卢市一些市售草药制剂中的重金属和微生物污染物。根据国际药典和欧洲药典的规定,随机从马塞卢不同地区购买5种草药制剂,进行有毒重金属和微生物负荷分析。对分离得到的微生物进行药敏试验。结果显示,所有5种中草药制剂的真菌污染均超过了WHO标准(103 CFU/ml)。在5种中药制剂中均分离到铜绿假单胞菌。分离得到的铜绿假单胞菌对临床常用抗生素环丙沙星和头孢曲松敏感。5种中药制剂均未检出金黄色葡萄球菌、大肠杆菌和肺炎克雷伯菌。三个样本中的大肠菌群总数再次超过了世卫组织安全限值103 CFU/ml。最后,所有中草药制剂均符合氯化物限量检验标准;然而,只有两种草药制剂符合重金属总量限制测试,低于20ppm。因此,本研究报告并得出结论,在马塞鲁销售的中药制剂可能受到病原微生物、酸自由基杂质和有毒重金属的污染。强烈建议对草药制剂进行微生物和重金属污染物的检测,并可能成为强制性的。
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引用次数: 1
A Review: Sample Preparation Methods for the Pesticide Residue Analysis in Food Samples 食品中农药残留分析的制样方法综述
Pub Date : 2020-11-11 DOI: 10.11648/J.IJPC.20200606.11
Shibiru Eticha
The pesticide residues in foods have received increasing attention as one of the most important food safety issues. Therefore, more strict regulations on the maximum residue limits (MRLs) for pesticides in foods have been established in many countries and health organizations, based on the sensitive and reliable analysis methods of pesticide residues. However, the analysis of pesticide residues is a continuing challenge mainly because of the small quantities of analytes as well as the large amounts of interfering substances which can be co-extracted with them, often leading to experimental errors and damage to the Analytical instruments. Thus, extensive sample preparation is often required for the pesticide residue analysis for the effective extraction of the analytes and removal of the interferences. This paper focuses on reviewing the recent development in the sample preparation methods for the pesticide residue analysis in some food samples. The methods include: Liquid-Liquid extraction (LLE), Solid-Phase extraction (SPE), Matrix Solid-Phase Dispersion (MSPD), Solid-Phase Micro-extraction (SPME), QuEChERS, and Liquid Phase Micro-extraction (LPME).
食品中农药残留问题作为食品安全的重要问题之一日益受到人们的关注。因此,许多国家和卫生组织在建立灵敏可靠的农药残留分析方法的基础上,对食品中农药的最大残留限量(MRLs)制定了更为严格的规定。然而,农药残留的分析是一个持续的挑战,主要是因为少量的分析物以及大量的干扰物质可以与它们共同提取,经常导致实验误差和分析仪器的损坏。因此,农药残留分析通常需要大量的样品制备,以便有效地提取分析物并去除干扰。本文综述了近年来用于食品中农药残留分析的制样方法的研究进展。方法包括:液液萃取(LLE)、固相萃取(SPE)、基质固相分散(MSPD)、固相微萃取(SPME)、QuEChERS、液相微萃取(LPME)。
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引用次数: 2
Duodenal Villous Atrophy and Diarrhea Associated with Chronic Olmesartan Intake 十二指肠绒毛萎缩和腹泻与慢性奥美沙坦摄入有关
Pub Date : 2019-12-07 DOI: 10.11648/J.IJPC.20190506.12
G. Colombo, R. Rossio, B. Ferrari, L. Runza, P. Flora
Olmesartan is an angiotensin II receptor blocker (ARB) approved for the treatment of hypertension since 2002. Olmesartan-associated enteropathy (OAE), first described in 2012 by Rubio-Tapia, has seldom been considered as a diagnosis in patients with villous atrophy and negative serology for celiac disease. The clinical presentation could be extremely heterogenous. In contrast to celiac disease, there is no response to a gluten-free diet. The exact mechanism of intestinal injury still remains unknown. The histological pattern, at the upper gastrointestinal endoscopy, usually reveals a variable degree of villous atrophy and a moderate infiltration of lymphocytes at mucosal level. Symptoms usually improve upon olmesartan discontinuation and the repeat endoscopy could demonstrate complete resolution of inflammatory change with normal villous architecture. The differential diagnosis for this kind of clinical and pathological features include celiac disease, tropical sprue, autoimmune enteropathy, inflammatory bowel disease, and drug induced enteropathy. With this background, we report the case of a patient with a clinical picture compatible with seronegative celiac disease and symptoms that rapidly improved clinically and histologically after olmesartan discontinuation. In conclusion, although this condition is rare, physicians should be consider this medication in the differential diagnosis of this enteropathy.
奥美沙坦是一种血管紧张素II受体阻滞剂(ARB),自2002年以来被批准用于治疗高血压。奥美沙坦相关肠病(OAE)于2012年由Rubio-Tapia首次描述,很少被认为是绒毛萎缩和乳糜泻血清学阴性患者的诊断。临床表现可能极不均匀。与乳糜泻相反,无麸质饮食没有反应。肠道损伤的确切机制尚不清楚。在上消化道内镜下,组织学模式通常显示不同程度的绒毛萎缩和黏膜水平淋巴细胞的中度浸润。症状通常在奥美沙坦停药后改善,重复内窥镜检查可显示炎症改变完全消退,绒毛结构正常。这类临床和病理特征的鉴别诊断包括乳糜泻、热带口疮、自身免疫性肠病、炎症性肠病和药物性肠病。在此背景下,我们报告了一例患者,其临床表现符合血清阴性乳糜泻,并且在奥美沙坦停药后临床和组织学症状迅速改善。总之,虽然这种情况很少见,但医生在鉴别诊断这种肠病时应考虑使用这种药物。
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引用次数: 0
Study of Rubus Idaeus Juice Ellagitannins and Its Antimicrobial Activity 红草汁鞣花单宁及其抑菌活性的研究
Pub Date : 2019-11-13 DOI: 10.11648/J.IJPC.20190506.11
I. Polischuk, M. Komisarenko, T. Upyr, A. Kovaleva, A. Komisarenko
Medicines on the basis of herbs are increasingly used for treating of many diseases, providing the following actions antimicrobial, antiviral, anticancer, anti-enzymatic and immunomodulatory. Ellagitannins are a group of polyphenolic compounds of plant origin, which exhibiting a strong antibacterial effect in virtue of their ability to form a bond with the microbial membrane. Raspberry contains a large amount of ellagitannins, so it is advisable to study their composition and content in raspberry juice, obtained in Ukraine and determine its antimicrobial activity. As raw material Ukrainian variety ‘Phenomenon’ was taken for the research. It was bred in 1991 in Kharkiv region by crossing the varieties ‘Stolichnaya’ and ‘Odarka’. Analysis of raspberry juice ellagitannins was performed by HPLC method. 4 ellagic acid derivatives were identified and their contents were established. Unbound ellagic acid (55% of all) and sanguiin H-6 (21% of all) had the highest content among them Antimicrobial activity of raspberry juice was studied by agar diffusion method. The juice showed antimicrobial activity against Staphylococcus aureus, Escherichia coli, Proteus vulgaris, Pseudomonas aeruginosa, Bacillus subtilis and Candida albicans. The antimicrobial activity of the juice was higher than the comparison drug " Chlorophyllipt " for more than twice in relation to all strains. The greatest effect was manifested relative to Staphylococcus aureus, which can be the cause of purulent-inflammatory processes in almost all human organs with severe consequences. This is especially true in connection with the increasing resistance of strains not only to traditional antibiotics, but also to new groups.
以草药为基础的药物越来越多地用于治疗许多疾病,具有以下作用:抗菌、抗病毒、抗癌、抗酶和免疫调节。鞣花单宁是一组植物源的多酚类化合物,由于其与微生物膜形成结合的能力,表现出很强的抗菌作用。覆盆子中含有大量鞣花丹宁,故宜研究其在乌克兰产覆盆子汁中的组成和含量,并测定其抗菌活性。以乌克兰品种“现象”为原料进行研究。它是1991年在哈尔科夫地区通过杂交品种“Stolichnaya”和“Odarka”培育出来的。采用高效液相色谱法对覆盆子汁中的鞣花丹宁进行了分析。鉴定了4种鞣花酸衍生物,并确定了其含量。其中未结合鞣花酸(55%)和血素H-6(21%)含量最高,采用琼脂扩散法研究了覆盆子汁的抑菌活性。对金黄色葡萄球菌、大肠杆菌、普通变形杆菌、铜绿假单胞菌、枯草芽孢杆菌和白色念珠菌均有抑菌活性。对所有菌株的抑菌活性均高于对照药“叶绿素脂”两倍以上。效果最大的是金黄色葡萄球菌,它可以引起几乎所有人体器官的化脓性炎症过程,并造成严重后果。这一点在菌株不仅对传统抗生素而且对新抗生素的耐药性日益增强的情况下尤其如此。
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引用次数: 0
Microscopic Studies, Phytochemical and Biological Screenings of Ocimum canum 茴香的显微研究、植物化学和生物学筛选
Pub Date : 2019-10-26 DOI: 10.11648/j.ijpc.20190505.13
D. Tshilanda, C. L. Inkoto, Kashala Mpongu, S. Mata, P. K. Mutwale, D. Tshibangu, G. Bongo, N. Koto-te-Nyiwa, P. Mpiana
It has been reported that more than 80% of the African population uses traditional medicine to primary healthcare. The aim of the study was to determine the histological elements, the phytochemical composition and evaluate the bioactivities of Ocimum canum in order to promote this plant used in Congolese traditional medicine. The earthworms were collected from the ponds of the secondary forest of Monastere Prieure Notre Dame de l’Assomption in Kinshasa city and the blood used in this study was provided by the Centre de Medecine Mixte et d’Anemie SS in Yolo-Sud quarter, Kinshasa, Democratic Republic of the Congo. The histological elements were determined by microscopic examination while different metabolites were determined using thin layer chromatography. Microscopic examination revealed the presence of crystalliferous fibres, fragment of parenchyma, grandular and non-glandular pluricellular trichomes, spheroidal pollen grains, diacytic stomata, spiral vessels. With regard to chromatographic analysis, phytochemicals identified were anthocyanins, coumarins, flavonoids, terpenoids and iridoids. The extracts from O. canum showed good antihelminthic, antisickling and antioxidant activities related to their phytochemicalsAll these findings constitute a scientific evidence validating the use of this medicinal plant for the management of various ailments in the Democratic Republic of the Congo.
据报道,80%以上的非洲人口使用传统医学进行初级保健。本研究的目的是测定菖蒲的组织学成分、植物化学成分和评价其生物活性,以促进菖蒲在刚果传统医学中的应用。蚯蚓采自金沙萨市圣母修道院次生林的池塘,本研究使用的血液由刚果民主共和国金沙萨约洛南区的医学中心提供。显微检查组织学成分,薄层色谱法测定不同代谢产物。镜下可见结晶纤维、薄壁组织碎片、粒状和非腺状多细胞毛状体、球形花粉粒、双胞口、螺旋形血管。色谱分析鉴定出花青素、香豆素、黄酮类化合物、萜类化合物和环烯醚类化合物。该植物提取物具有良好的抗虫、抗镰状细胞和抗氧化活性,这些发现为该药用植物在刚果民主共和国治疗各种疾病提供了科学依据。
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引用次数: 12
Physico-chemical Quality Assessment of Palm Kernel Oil During Storage at Room Temperature and Shelter of Light 棕榈仁油常温避光贮藏期间理化品质评价
Pub Date : 2019-10-21 DOI: 10.11648/j.ijpc.20190505.12
Gadegbe Afiwa Viviane, Bakoma Batomayena, Novidzro Kosi Mawuéna, Dotse Kokouvi, Mélila Mamatchi
Vegetable oils, including palm kernel oil, are an important part of the human diet. However, traditional methods of storing them often do not take into account changes in quality. In addition, these are food products whose rancidity by auto-oxidation could affect the health of the consumer. The objective of this work is to evaluate the physico-chemical quality of palm kernel oil during storage at room temperature and away from light. The palm kernel oil samples were collected in plastic containers under strict hygienic conditions, wrapped in aluminium foil and stored at ambient temperature away from light. Physico-chemical parameters were determined for fresh samples and for samples stored after 180 days. The results showed that after 180 days, the oils analysed showed the onset of oxidation. However, the characteristics after 180 days of storage indicate that the oils still have a relatively acceptable quality compared to Codex Alimentarius standards, concomitantly with the high content of saturated fatty acids. Thus, away from light, palm kernel oils could be stored for six months at ambient temperature with a lower risk of rancidity. However, the relative deterioration observed after 180 days of storage requires precautions in the conservation of palm kernel oils produced in Togo.
植物油,包括棕榈仁油,是人类饮食的重要组成部分。然而,传统的储存方法往往没有考虑到质量的变化。此外,这些食品因自动氧化而酸败,可能会影响消费者的健康。本研究的目的是评价棕榈仁油在室温和避光条件下的理化品质。棕榈仁油样品在严格的卫生条件下收集在塑料容器中,用铝箔包裹,并在室温下避光保存。测定新鲜样品和保存180天后样品的理化参数。结果显示,180天后,被分析的油开始氧化。然而,储存180天后的特性表明,与食品法典标准相比,这些油的质量仍然相对可接受,同时饱和脂肪酸含量也很高。因此,远离光线,棕榈仁油可以在环境温度下储存六个月,腐坏的风险较低。然而,储存180天后观察到的相对变质需要在保存多哥生产的棕榈仁油时采取预防措施。
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引用次数: 2
Study on Dissociation Equilibria of Eberconazole Nitrate in Micellar Media by Spectrophotometry 分光光度法研究硝酸依伯康唑在胶束介质中的解离平衡
Pub Date : 2019-10-11 DOI: 10.11648/J.IJPC.20190505.11
M. V. Krishna, S. A. Idris, G. Madhavi, B. J. Reddy, M. Sowhardhra, D. Sankar
The equilibrium dissociation constant (KD) is the basic parameter to evaluate the binding property of the chemical structure of compounds. Thus, a variety of analytical methods have been established to determine the KD values, including radioligand binding assay, surface plasmon resonance method, fluorescence energy resonance transfer method, affinity chromatography, and isothermal titration calorimetry. Here we present a detailed overview of the dissociation equilibria of Eberconazole nitrate (EBZ) in homogeneous and heterogeneous systems, focusing primarily on methods that are based on spectrophotometrically of the dissociation reaction. The Dissociation equilibria of Eberconazole nitrate (EBZ) in homogeneous and heterogeneous systems were studied spectrophotometrically in Britton-Robinson’s (BR) buffer at 25°C. Acidity constant of EBZ in BR buffer was found to be 9.5. The effect of anionic, cationic and non-ionic surfactants applied in the concentration exceeding critical micellar concentration (cmc) on acid – base properties of EBZ were also examined. The results revealed a shift of pKa values in micellar media comparing to the values obtained in BR buffer. These shifts in pKa values are more in cationic and anionic micellar media compared with that of non-ionic. The observed differences in pKa values between micellar media and BR buffer solution ranged between -6.0 to -2.0 units. The micellar-mediated pKa shifts can be attributed to the differences between the mean intrinsic solvent properties of the interfacial and bulk phases, with an additional contribution from the electrostatic micellar surface potential in the case of the charged aqueous micellar solutions.
平衡解离常数(KD)是评价化合物化学结构结合性能的基本参数。因此,建立了多种分析方法来确定KD值,包括放射配基结合法、表面等离子体共振法、荧光能量共振转移法、亲和色谱法和等温滴定量热法。本文详细介绍了硝酸埃伯康唑(Eberconazole nitrate, EBZ)在均相和非均相体系中的解离平衡,重点介绍了基于分光光度法的解离反应方法。在布里顿-罗宾逊缓冲液(BR)中,用分光光度法研究了硝酸埃伯康唑(EBZ)在均相和非均相体系中的解离平衡。在BR缓冲液中发现EBZ的酸度常数为9.5。在超过临界胶束浓度(cmc)的条件下,考察了阴离子、阳离子和非离子表面活性剂对EBZ酸碱性能的影响。结果显示胶束介质中的pKa值与BR缓冲液中的值相比发生了变化。这些pKa值的变化在阳离子和阴离子胶束介质中比在非离子胶束介质中更明显。胶束介质与BR缓冲溶液的pKa值差异在-6.0 ~ -2.0单位之间。胶束介导的pKa位移可以归因于界面相和体相的平均固有溶剂性质之间的差异,在带电胶束水溶液的情况下,静电胶束表面电位也有额外的贡献。
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引用次数: 0
Chemometric Simultaneous Determination of Atorvastatin and Amlodipine in Bulk and Tablets 化学计量法同时测定散装和片剂中阿托伐他汀和氨氯地平的含量
Pub Date : 2019-10-09 DOI: 10.11648/j.ijpc.20190504.12
Imad Osman Abu Reid, M. E. Mohamed
A simple, accurate and precise UV-spectrophotometric method based inverse least-squares was developed for the simultaneous determination of atorvastatin and amlodipine in tablet formulation. The absorbance values of the two analytes were linear with the concentration at the wavelengths taken at 5 nm interval over the range of 230 -260 nm. The calibration equations were developed using the absorbance values of nine synthetic mixtures containing different concentrations of two analytes measured at 5 nm intervalsin the range of 230 -260 nm. The developed equations werethen validated by calculating the analytes recovery from the analysis of a set of another five synthetic mixtures, the mean% recoveries were 100.02% and 100.06% with the corresponding% RSD of ±0.36 and±0.51 for atorvastatin and amlodipine, respectively. The calibration equations obtained were then used to obtain the concentration of each analyte in commercial samples. The mean % recoveries were 100.43% and 100.28% with the corresponding% RSD of ±0.78 and±0.85 for atorvastatin and amlodipine, respectively. The validity of the proposed method was confirmed through the statistical comparison of the obtained results with those obtained by a reference method utilizing high performance liquid chromatography for the determination of the two actives, the calculated t-values at (P=0.05, n =6) were 1.47 and 0.73 compared to the tabulated value of 2.23.
建立了一种简便、准确、精密度高的反最小二乘紫外分光光度法同时测定片剂中阿托伐他汀和氨氯地平含量的方法。在230 ~ 260 nm范围内,两种分析物的吸光度值与浓度呈线性关系。在230 -260 nm范围内,以5 nm间隔测量含有不同浓度两种分析物的9种合成混合物的吸光度值,建立了校准方程。通过对另外5种混合制剂的回收率进行验证,阿托伐他汀和氨氯地平的平均回收率分别为100.02%和100.06%,RSD分别为±0.36和±0.51。然后用得到的校准方程来获得商业样品中每种分析物的浓度。阿托伐他汀和氨氯地平的平均回收率分别为100.43%和100.28%,RSD分别为±0.78和±0.85。将所得结果与高效液相色谱法测定两种活性物质的参考方法进行统计比较,证实了该方法的有效性,计算t值(P=0.05, n =6)分别为1.47和0.73,而表中值为2.23。
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引用次数: 1
Feasibility Study for the Production of Bio-ethanol from Sugarcane in Mauritius 毛里求斯用甘蔗生产生物乙醇的可行性研究
Pub Date : 2019-09-30 DOI: 10.11648/j.ijpc.20190504.11
Ahmad Fahad Tayab, Monower Zahid Khan, S. Islam, Saleh Ebn Sharif
This paper summarizes a groundwork investigation of production of Bio-Ethanol from Sugarcane and analysis of its feasibility in terms of social, economic and environmental aspects. The main objective of this case study is to analyze the option available for ethanol production from sugarcane. As the disposal of sugar mill biomass (bagasse) is a major issue concern for environment, we also suggest the ways to efficiently use bagasse to produce steam and electricity – a sustainable solution of clean energy. Production of Bio-Ethanol is result of several steps of Extraction, Fermentation, Distillation & Dehydration and we demonstrate a comparison of production of Bio-Ethanol from Bagasse and Molasses. In addition, preliminary analysis shows greater scope for more clean and green technology for the still grey areas.
本文综述了以甘蔗为原料生产生物乙醇的基础研究,并从社会、经济和环境等方面分析了其可行性。本案例研究的主要目的是分析甘蔗生产乙醇的可用选择。由于糖厂生物质(甘蔗渣)的处理是一个重大的环境问题,我们还提出了有效利用甘蔗渣生产蒸汽和电力的方法-一种可持续的清洁能源解决方案。生物乙醇的生产是提取、发酵、蒸馏和脱水几个步骤的结果,我们展示了甘蔗渣和糖蜜生产生物乙醇的比较。此外,初步分析显示,在仍处于灰色地带的地区,采用更清洁和绿色技术的空间更大。
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引用次数: 0
Molecular Modelling Studies of Pyridazinone Derivatives as Antibutyrylcholinesterases 吡嗪酮衍生物抗丁基胆碱酯酶的分子模拟研究
Pub Date : 2019-09-16 DOI: 10.11648/J.IJPC.20190503.11
M. Alagöz, Z. Ozdemir, A. Özçelik
Background: Butyrylcholinesterase (BChE) is known serine hydrolase enzymes responsible for the hydrolysis of acetylcholine (ACh). Although the role of the other serine hydrolase enzyme, acetylcholinesterase (AChE) in cholinergic transmission is well known, the role of BChE has not been elucidated sufficiently. The hydrolysis of acetylcholine in the synaptic healthy brain cells mainly carried out by AChE, it is accepted that contribution to the hydrolysis of BChE is very low; but both AChE and BChE are known to play an active role in neuronal development and cholinergic transmission. Docking is a method that predicts the preferential orientation of a molecule (small molecule) to a second (protein) molecule when connected to form a stable complex. It is used to predict the affinity of small molecule drug candidates against protein targets, their binding to these proteins, and hence their biological activity. Objective: In this study, we examined a series of pyridazinone-derived compounds, previously synthesized by our research group, for the compatibility of BChE enzyme and some physicochemical properties of the compounds in silico. Method: The compounds were optimized by conjugated gradient method by creating three dimensional models with OPLS_2005 force field parameters with 2D Sketcher and MacroModel (Schrodinger, LLC, NY) software in Maestro (Schrodinger, LLC, NY). Results: When the activities of the compounds were compared with the physicochemical parameters calculated by computerized methods, some parameters were found to be directly related to the activity. Conclusion: This study supports that the researchers may use to calculate various physicochemical properties and to make molecular modeling studies before working with pyridazinone derivates.
背景:丁基胆碱酯酶(BChE)是一种已知的丝氨酸水解酶,负责乙酰胆碱(ACh)的水解。虽然另一种丝氨酸水解酶乙酰胆碱酯酶(AChE)在胆碱能传递中的作用是众所周知的,但BChE的作用还没有得到充分的阐明。突触健康脑细胞中乙酰胆碱的水解主要由AChE进行,目前公认对BChE水解的贡献很低;但AChE和BChE都在神经元发育和胆碱能传递中发挥积极作用。对接是一种预测一个分子(小分子)与另一个分子(蛋白质)在连接形成稳定复合物时的优先取向的方法。它用于预测小分子候选药物对蛋白质靶点的亲和力,它们与这些蛋白质的结合,从而预测它们的生物活性。目的:本研究对课题组合成的一系列吡嗪酮类化合物的BChE酶的相容性及其在硅中的一些理化性质进行了研究。方法:利用Maestro (Schrodinger, LLC, NY)软件中的2D Sketcher和MacroModel (Schrodinger, LLC, NY)软件建立OPLS_2005力场参数的三维模型,采用共轭梯度法对化合物进行优化。结果:将化合物的活性与计算机计算的理化参数进行比较,发现一些参数与活性有直接关系。结论:本研究支持了研究人员在研究吡嗪酮衍生物之前可用于计算各种物理化学性质和进行分子模拟研究。
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引用次数: 0
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International Journal of Pharmacy and Chemistry
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