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A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Coronavirus: Drug Repurposing Approach 抑制猪冠状病毒的分子对接和动态模拟研究:药物再利用方法
Q4 Earth and Planetary Sciences Pub Date : 2023-11-05 DOI: 10.25303/2712rjce1380144
Anupama Tiwari, Shweta Mishra, G.N. Darwhekar, Suman Mukhopadhyay
Severe acute respiratory syndrome (SARS) coronavirus-2 was declared as world pandemic by WHO in 2019. It has been spreading very rapidly around the world and is responsible for various health issues. Different forms of corona viruses are capable of initiating infections in humans ranging from common cold to respiratory disorders including diarrhea. In this study, we have utilized the drug repurposing approach for identifying the therapeutic potential candidate for the inhibition of the nsp1 protein of a new porcine coronavirus 6lpa. 81 FDA approved antiviral agents were docked against this virus using discovery studio and PyRx software. Analysis of result reveals three compounds based on the best docking score: Abivertinib, Vazegepant and Elbasvir. Pharmacological and toxicological properties of the leads were also determined. Furthermore, molecular dynamics simulation studies were performed to determine the stability of complexes. RMSD of protein- ligand complex is showing excellent stability with all three drugs. Least conformational changes can be seen within Abivertinib complex which shows its stability during simulation process. These screened drugs obtained through drug repurposing approach can prove to be useful in treating the infections caused by porcine corona virus 6lpa after further studies.
世界卫生组织于 2019 年宣布严重急性呼吸系统综合征(SARS)冠状病毒-2 为世界流行病。它在全球范围内传播非常迅速,是各种健康问题的罪魁祸首。不同形式的冠状病毒能够引发人类感染,从普通感冒到包括腹泻在内的呼吸道疾病。在这项研究中,我们利用了药物再利用方法来确定抑制新型猪冠状病毒 6lpa 的 nsp1 蛋白的潜在候选治疗药物。利用 discovery studio 和 PyRx 软件对 81 种 FDA 批准的抗病毒药物进行了对接。结果分析显示,有三种化合物的对接得分最高:Abivertinib、Vazegepant 和 Elbasvir。同时还确定了这些先导化合物的药理和毒理特性。此外,还进行了分子动力学模拟研究,以确定复合物的稳定性。蛋白质-配体复合物的 RMSD 在三种药物的作用下都显示出极佳的稳定性。阿比韦替尼复合物的构象变化最小,这表明其在模拟过程中具有稳定性。通过药物再利用方法筛选出的这些药物经过进一步研究后,可用于治疗由猪冠状病毒 6lpa 引起的感染。
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引用次数: 0
Performance of Microbial fuel cell as a post treatment unit of UASB reactor for distillery spent wash 微生物燃料电池作为酒厂废水 UASB 反应器后处理装置的性能
Q4 Earth and Planetary Sciences Pub Date : 2023-11-05 DOI: 10.25303/2712rjce900105
A.B. Saner, A.K. Mungray
Post treatment of Up-flow anaerobic sludge blanket reactor (UASBR) effluents by a duel chambered Microbial fuel cell (MFC) was evaluated for high strength distillery spent wash. Bench scale UASBR (5 L capacity) and MFC (1 L capacity) with carbon electrodes having proton exchange membrane were used to elucidate the energy generation potential and substrate (COD) removal efficiency. Step by step, the influent COD concentration of UASB-MFC unit was increased. The MFC shows increasing trend of open circuit voltage, COD removal and substrate degradation rate with increase in influent COD concentration. The maximum COD removal (73.79%) and open circuit voltage (1.1 V) were achieved at 20600 mg/L of COD. At maximum COD concentration, MFC showed power density (maximum), substrate degradation rate and power yield as 61.61mW/m2, 1.086 kg COD/m3day and 0.041 W/kg CODR respectively. UASB-MFC combined unit gave maximum COD removal of 90%. The experimental data revealed the potential of MFC as feasible, economic (cost saving) and sustainable option.
通过双室微生物燃料电池(MFC)对上流式厌氧污泥毯反应器(UASBR)出水进行后处理,评估了高浓度蒸馏废水的处理效果。使用带有质子交换膜的碳电极的台式 UASBR(5 升容量)和 MFC(1 升容量)来阐明能量生成潜力和底物(COD)去除效率。UASB-MFC 单元的进水 COD 浓度逐步增加。随着进水 COD 浓度的增加,MFC 的开路电压、COD 去除率和底物降解率均呈上升趋势。当 COD 浓度为 20600 mg/L 时,COD 去除率(73.79%)和开路电压(1.1 V)均达到最大值。在 COD 浓度最大时,MFC 的功率密度(最大值)、基质降解率和发电量分别为 61.61mW/m2、1.086 kg COD/m3day 和 0.041 W/kg CODR。UASB-MFC 组合装置的 COD 去除率最高可达 90%。实验数据揭示了 MFC 作为可行、经济(节约成本)和可持续选择的潜力。
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引用次数: 0
Characterization of Green synthesised Iron nanoparticles and application of synthesised Iron nanoparticles as an effective catalyst for the removal of Carcinogenic metals in aqueous solution 绿色合成纳米铁粒子的表征以及将合成纳米铁粒子用作去除水溶液中致癌金属的有效催化剂的应用
Q4 Earth and Planetary Sciences Pub Date : 2023-11-05 DOI: 10.25303/2712rjce1150122
Chandana Narasimha Rao, M. Sujatha
The heavy metals such as chromium (Cr), lead (Pb) and cadmium (Cd) are considered as serious toxicants and act as carcinogenic agents that cause serious cancers to humans. The use of these heavy metals drastically increased in various industrial applications and subsequently increased the risk of contamination of these heavy metals in soil, water etc. To minimize the negative effects of these heavy metals, there is a need to reduce these heavy metals concentrations in environment samples. Hence this study focused to fabricate iron nanoparticles using Diospyros chloroxylon (Roxb.) for the removal of carcinogenic metals in water. The crystal structure, size and morphology of the nanoaprticles were evaluated and it was found that the particles were of rod shape with smooth surface and rhombohedral phase structure with an average particle size of 24 nm that contains 71.91 % of elemental iron. The heavy metal sorption experiments was conducted using selected concentration of heavy metal solution at various pH ranges, time and agitation rate. The maximum adsorption removal was 95.36 %, 98.42 % and 92.80 % within 120 min equilibrium time for Cr, Pb and Cd respectively suggesting that the nanoparticles possess high adsorption efficiency. The adsorption process follows pseudo-first order reaction kinetics with correlation coefficient of 0.978, 0.994 and 0.994 with rate constant (K) of 0.140, 0.280 and 0.108 respectively for Cr, Pb and Cd. The results suggest that the synthesized iron nanoparticles were biocompatible, stable and reusable that can be effectively utilized as promising agents for the removal of carcinogenic heavy metals in polluted water.
铬 (Cr)、铅 (Pb) 和镉 (Cd) 等重金属被认为是严重的有毒物质,是导致人类严重癌症的致癌物质。这些重金属在各种工业应用中的使用量急剧增加,从而增加了这些重金属污染土壤和水等的风险。为了尽量减少这些重金属的负面影响,有必要降低环境样本中的重金属浓度。因此,本研究的重点是利用 Diospyros chloroxylon(Roxb.)制造铁纳米粒子,用于去除水中的致癌金属。对纳米颗粒的晶体结构、尺寸和形态进行了评估,发现颗粒呈棒状,表面光滑,具有斜方体相结构,平均粒径为 24 纳米,含铁元素 71.91%。使用选定浓度的重金属溶液,在不同的 pH 值范围、时间和搅拌速率下进行了重金属吸附实验。在 120 分钟的平衡时间内,Cr、Pb 和 Cd 的最大吸附去除率分别为 95.36%、98.42% 和 92.80%,这表明纳米颗粒具有很高的吸附效率。对于铬、铅和镉,吸附过程遵循伪一阶反应动力学,相关系数分别为 0.978、0.994 和 0.994,速率常数 (K) 分别为 0.140、0.280 和 0.108。结果表明,合成的铁纳米粒子具有生物相容性、稳定性和可重复使用性,可有效用作去除污染水体中致癌重金属的药物。
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引用次数: 0
Synthesis, Characterization and In vitro Antibacterial Activity of Novel Ligand and its Metal Complexes 新型配体及其金属配合物的合成、表征及体外抗菌活性研究
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce07012
Mohit Joshi, Sandip Patel, Harshadkumar Patel
1H-benzimidazole reacting with chloroacetone yielded 1-(1H-Benzo[d]imidazol-1-yl) propan-2-one.1-(1H-Benzo[d]imidazol-1-yl) propan-2-one further reacts with thiosemicarbazone to form novel ligand,2-(1-(1H- benzo[d] imidazol-1-yl) propan-2-ylidene) hydrazine carbo thioamide (BITS). Cu+2, Co+2, Ni+2, Mn+2 and Zn+2 metal complexes of BITS were synthesised from ligand BITS. Elemental analysis, IR-NMR spectral analysis, metal: ligand ratio and magnetic properties of all the ligand BITS and all metal complexes were characterized. The ligand BITS and all metal complexes also were screened for antibacterial Activity.
1H-苯并咪唑与氯丙酮反应生成1-(1H-苯并[d]咪唑-1-基)丙烯-2- 1,1-(1H-苯并[d]咪唑-1-基)丙烯-2- 1,再与硫代氨基脲反应生成新型配体2-(1-(1H-苯并[d]咪唑-1-基)丙烯-2-乙基)肼碳硫酰胺(BITS)。以BITS为配体合成了Cu+2、Co+2、Ni+2、Mn+2和Zn+2金属配合物。通过元素分析、IR-NMR谱分析、金属配体比和金属配合物的磁性能表征。此外,还对配体BITS和全金属配合物进行了抗菌活性筛选。
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引用次数: 0
Synthesis of β-Lactams (2-Azitidinones) by using Schiff base via conventional and microwave synthesis 希夫碱合成β-内酰胺(2-叠氮啶酮)的常规和微波合成方法
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce1100113
Kaushal Kumar, Neha Mishra, Mithun Kori, Ritu Yadav, Satya Prakash Shrivastava
Synthesis of β-Lactams (2-azitidinones) (βL-1 to βL-11) by Schiff base cyclization in presence of Et3N and chloroacetyl chloride was carried out through both the conventional as well as microwave methods. Microwave method gives very high yield in lesser time as compared to conventional one which takes few hours for completion. Product is obtained within few minutes when reaction takes place in microwave while in conventional method, it takes around 2-3 hrs and yield is meagre. β –Lactam is antibiotics of broad class which includes penicillin derivatives also. β- Lactam nucleus is present in these antibiotics in its molecular structure and attacks on bacteria by binding with enzyme inside bacterial cell wall. Lactams are the most prescribed group of antibiotics due to their tremendous efficacy in antimicrobial property.
在Et3N和氯乙酰氯存在下,采用希夫碱环化法制备了β-内酰胺(2-叠氮吡啶酮)(βL-1 ~ βL-11)。与需要几个小时完成的传统方法相比,微波法在更短的时间内获得了很高的收率。微波反应可在几分钟内得到产物,而常规反应需2-3小时,收率低。β -内酰胺是一类广泛的抗生素,它也包括青霉素衍生物。β-内酰胺核存在于这些抗生素的分子结构中,通过与细菌细胞壁内的酶结合来攻击细菌。内酰胺类抗生素是处方最多的一类抗生素,因为它们具有巨大的抗菌性能。
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引用次数: 0
Bacteriocins- Convincible component of antimicrobial film for food packaging: A Review 细菌素。食品包装用抗菌膜的可靠成分:综述
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce1420150
Aswin Sridhar, Janani Muthukumar, Akshay Thampi, Ramalingam Chidambaram
The global population is growing, and food waste from spoilage and contamination is a serious problem. Modern packaging systems are crucial nowadays to address these problems and maximize the profitability of the food industry by extending the shelf life and storage of food products. Among these, active packaging is attracting greater attention as it prevents microbial attack and extends the storability of the products. Bacteriocins and proteinaceous toxins from bacteria, can be integrated into the food packaging materials. Though they have not been widely used in the food packaging sector, they have previously been acclaimed as a potential alternative to chemical preservation techniques. This review encompasses a wide range of bacteriocins used in food packaging to prevent microbial contamination. More importantly, the difficulties encountered in the industry and the latest measures to remediate them are discussed in detail.
全球人口正在增长,变质和污染造成的食物浪费是一个严重的问题。现代包装系统是至关重要的,以解决这些问题,并最大限度地提高食品行业的盈利能力,延长保质期和储存的食品产品。其中,活性包装吸引了更多的关注,因为它可以防止微生物的攻击,延长产品的可储存性。细菌素和来自细菌的蛋白质毒素,可以整合到食品包装材料中。虽然它们还没有广泛应用于食品包装部门,但它们以前被誉为化学保鲜技术的潜在替代品。本文综述了食品包装中用于防止微生物污染的各种细菌素。更重要的是,详细讨论了行业遇到的困难和最新的补救措施。
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引用次数: 0
Evaluation of dyeing properties of Eclipta Alba L. on protein yarn and their chemical analysis 黄花对蛋白纱染色性能评价及化学分析
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce045050
Minti Gogoi, Bulbul Baruah, Pori Buragohain
Dyes are colored substances used to color fibers, leather, paper or foodstuffs etc. Due to the benign nature of dye extracted from natural sources, more importance is given on this area. Natural dyes also protect us from harmful UV rays of the sun and also provide superior quality sensory feelings in contrast to the carcinogenic effect of synthetic dyes. In this study, natural dyes present in the Eclipta alba L(Hassk) were extracted using conventional techniques under different operating conditions. Potential of the chemicals obtained from the extracts of Eclipta alba. L. was evaluated by coloring pure yarn of silk and wool. Various metal salts were used as mordants to set extracted dye on the fabrics and yarns. The result showed a variation of attractive and earthly green hue on silk and wool. The phyto chemical analysis of the extract reveals that three chemical compounds wedelolactone, apigenin and luteolin are mainly responsible for different shades of bluish green colour extract of the Eclipta alba plant. Spectrochemical analysis was done to identify the compounds present in the dye extract.
染料是用来给纤维、皮革、纸张或食品等上色的有色物质。由于从天然来源提取的染料具有良好的性质,因此对这一领域给予了更多的重视。天然染料还能保护我们免受太阳紫外线的伤害,与合成染料的致癌作用相比,还能提供优质的感官感受。在本研究中,采用常规工艺,在不同的操作条件下提取了黄花中的天然染料。从白月牙提取物中获得的化学物质的潜力。通过对真丝和羊毛纯纱染色来评价L.。用各种金属盐作为媒染剂,使萃取染料在织物和纱线上定型。结果显示,丝绸和羊毛上呈现出迷人而朴实的绿色。植物化学分析表明,叶黄素、芹菜素和木犀草素三种化合物是黄花草提取物呈现不同深浅的蓝绿色的主要原因。光谱化学分析确定了染料提取物中存在的化合物。
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引用次数: 0
Environmental-Friendly Extraction Methods to produce Bioactive Compounds in Seaweed 海藻中生物活性物质的环保型提取方法研究
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce1140121
Muhammad Maskur, Mohammad Sayuti, I Ketut Sumandiarsa, Rahmatang .
Seaweed is biological resource rich in bioactive compounds such as polysaccharides, polyphenols, proteins, pigments, fatty acids, polyamines, terpenoids and alkaloids that can be used in various food and non-food industries. The extraction method dramatically influences these bioactive compounds' amount and quality. In addition, environmental-friendly extraction methods are highly recommended, so this review provides an overview of the use of environmental-friendly, safe, affordable, effective and efficient extraction methods to produce maximum and sustainable bioactive compounds in seaweed. The environmental-friendly extraction methods include pressurized liquid extraction (PLE), ultrasound-assisted extraction (UAE), microwave-assisted extraction (MAE), enzyme-assisted extraction (EAE) and supercritical fluid extraction (SFE). The important thing that must be considered in determining the environmental-friendly extraction method used, is the bioactive target to be extracted from seaweed so that the bioactive compound obtained is maximal, effective and efficient.
海藻是一种富含多糖、多酚、蛋白质、色素、脂肪酸、多胺、萜类和生物碱等生物活性化合物的生物资源,可用于各种食品和非食品工业。提取方法对这些生物活性物质的含量和质量影响很大。此外,环境友好的提取方法也备受推崇,因此本文综述了利用环境友好、安全、经济、有效和高效的提取方法从海藻中提取最大限度和可持续的生物活性化合物。环境友好型提取方法包括加压液体提取(PLE)、超声辅助提取(UAE)、微波辅助提取(MAE)、酶辅助提取(EAE)和超临界流体提取(SFE)。在确定所采用的环境友好型提取方法时,必须考虑从海藻中提取的生物活性目标,以获得最大、有效和高效的生物活性化合物。
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引用次数: 0
A comparative study on the removal and recovery of hexavalent chromium from tannery wastewater using an isolated strain Aspergillus proliferans LA and a known strain Aspergillus terreus 分离菌株增殖曲霉LA和已知菌株地曲霉去除和回收制革废水中六价铬的比较研究
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce0970109
Abhimati Shukla, Lalit Kumar Singh
Isolation of a potent microorganism from the soil near tanneries and a comparative analysis of the removal and recovery of different concentrations of hexavalent chromium using known strain Aspergillus terreus and isolated strain Aspergillis proliferansLA are done. The isolated fungal species from the chromium contaminated soil sites located in the industrial area of Kanpur, U.P. were tested for its potential for the removal of hexavalent chromium from wastewater streams. The experiments were conducted comparing the biosorption efficiency of the isolated species Aspergillus proliferansLA and Aspergillus terreus by varying the initial Cr (VI) concentration and media constituents. The highest removal efficiency of 99.19% was shown by the isolated species Aspergillus proliferansLA for an initial Cr (VI) concentration of 10ppm followed by increasing the concentration to 50ppm whereas Aspergillus terreus showed 78.43% removal of hexavalent chromium. This was then followed by desorption using 0.8M NaOH and 75.12% hexavalent chromium was desorbed from the cells. The isolated strain Aspergillus proliferansLA was seen to show better removal and recovery results than the known strain Aspergillus terreus.
从制革厂附近的土壤中分离出一种有效微生物,并对已知菌株土曲霉和分离菌株增殖曲霉对不同浓度六价铬的去除和回收进行了比较分析。从位于北方邦坎普尔工业区的铬污染土壤中分离的真菌物种进行了测试,以确定其去除废水流中六价铬的潜力。通过不同的初始Cr (VI)浓度和培养基成分,比较了分离种增殖曲霉(Aspergillus proliferansLA)和地曲霉(Aspergillus terreus)的生物吸附效率。分离种增殖曲霉(Aspergillus proliferansLA)在Cr (VI)初始浓度为10ppm后增加到50ppm时,对六价铬的去除率最高,为99.19%,而地曲霉(Aspergillus terreus)对六价铬的去除率为78.43%。然后用0.8M NaOH解吸,75.12%的六价铬从细胞中解吸。分离得到的增生性曲霉(Aspergillus proliferansLA)比已知的土曲霉(Aspergillus terreus)具有更好的去除和恢复效果。
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引用次数: 0
Determination of Thermodynamic Parameters of Phenol Adsorption onto Sewage Sludge based Adsorbent by different Methods 不同吸附剂在污泥上吸附苯酚的热力学参数测定
Q4 Earth and Planetary Sciences Pub Date : 2023-10-15 DOI: 10.25303/2711rjce01006
Salim Bousba, Nabil Bougdah, Nabil Messikh
The aim of this study is the determination of thermodynamic parameters of the adsorption of phenol onto sewage sludge based adsorbent (SSBA) by different methods. Thermodynamic parameters are calculated from three equilibrium constants (Kc) that were derived from the isotherm constants of Langmuir (KL), the distribution coefficient (Kd) and Freundlich isotherm exponent (n). For this, removal of phenol from aqueous solutions by adsorption under batch equilibrium experimental conditions at 293, 303 and 328 K was investigated. All values obtained for ΔG° are negatives this indicated that the adsorption process of phenol on the SSBA is spontaneous and thermodynamically feasible process. We also note that as the temperature increases, the absolute value of ΔG° decreases, it shows that the adsorption is more spontaneous at low temperatures. All values of the standard enthalpy ΔH° are negative and less than 35 kJ.mol-1 which confirm that the process is an exothermic physisorption. The negative values of the standard entropy ΔS° clearly show that the arrangement of phenol molecules is more preferred on the surface of the adsorbent.
研究了污泥基吸附剂(SSBA)对苯酚吸附的热力学参数。热力学参数由Langmuir等温线常数(KL)、分布系数(Kd)和Freundlich等温线指数(n)得到的三个平衡常数(Kc)计算得到。为此,在293、303和328 K的间歇平衡实验条件下,研究了吸附法对水溶液中苯酚的去除。ΔG°的值均为负值,表明苯酚在SSBA上的吸附过程是自发的、热力学可行的。我们还注意到,随着温度的升高,ΔG°的绝对值减小,这表明在低温下吸附更自发。所有的标准焓值ΔH°均为负且小于35kj。Mol-1,证实了这个过程是放热的物理吸收。标准熵ΔS°的负值清楚地表明,苯酚分子在吸附剂表面的排列更优选。
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引用次数: 0
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Research Journal of Chemistry and Environment
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