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A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT 用DFT计算了大麻环酚(CBL)和大麻酚(CBG)的热物理、HOMO、LUMO、振动光谱和紫外可见光谱
Pub Date : 2019-09-01 DOI: 10.26655/AJNANOMAT.2019.4.8
Nuruzzaman Sarker, A. Kumer, Mohammad Jahidul Islam, Sunanda Paul
Cannabicyclol, also called CBL, is one of the least known and studied isomer of cannabinoids in the cannabis plant, and it is the precursor of the different cannabinoids found in marijuana plant having with widespread medicinal use. In this work, the thermophysical properties of CBL such as, free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were estimated using density functional theory for developing use as pharmaceutical pursues. In addition, the chemical reactivity properties including highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness, and electron affinity were evaluated. It was found that, the magnitude of HOMO was -8.98 and -8.53, LUMO was 0.19, -0.31 and HOMO –LUMO gap was -9.17 and -8.22 eV of CBL and CBG, respectively. The vibrational spectrum and electronics spectrum were simulated for identification and characterization. These studies provided a proper and predictable data for further use in any chemical and pharmaceutical purpose.
大麻环酚,也被称为CBL,是大麻植物中最不为人所知和研究的大麻素异构体之一,它是大麻植物中发现的不同大麻素的前体,具有广泛的药用价值。在这项工作中,CBL的热物理性质,如,自由能,熵,偶极矩,结合能,核能,电子能量,和形成热估计使用密度功能理论开发用于制药。此外,还评价了其化学反应性,包括最高已占据分子轨道(HOMO)、最低未占据分子轨道(LUMO)、HOMO-LUMO间隙、电离势、电负性、硬度、柔软度和电子亲和性。结果表明,CBL和CBG的HOMO等分别为-8.98和-8.53,LUMO等分别为0.19、-0.31,HOMO -LUMO间隙分别为-9.17和-8.22 eV。通过振动谱和电子谱的模拟进行了鉴定和表征。这些研究为进一步用于任何化学和制药目的提供了适当和可预测的数据。
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引用次数: 6
Preparation of different manganese oxide structures via controlling the concentration and the type of the alkaline media 通过控制碱性介质的浓度和种类,制备了不同结构的氧化锰
Pub Date : 2019-07-01 DOI: 10.26655/AJNANOMAT.2019.2.3.4
S. Said, M. Riad, S. Mikhail
Birnessite and manganite materials were prepared using a simple precipitation process in an alkaline medium. Potassium hydroxide and tetraethyl ammonium hydroxide (TEAH) used as the precipitating agents. Different techniques such as XRD, DSC, TGA, FT-IR, TEM and N2 adsorption analyses were employed to characterize the prepared samples. The results revealed that the formed phase in the prepared sample is dependent on the concentration of the precipitating agent. In addition, the XRD results showed the formation of various phases through controlling the concentration of the precipitating agent. Pure phase of birnessite produced in the high alkaline medium, and manganite (γ-MnOOH) at relatively low alkalinity. The samples prepared by using TEAH were well crystalline compared with the analogue one prepared by KOH. The obtained results elaborated the role of TEAH in directing the order of the particles during the preparation step.
采用简单沉淀法在碱性介质中制备了硼镁矿和锰矿材料。氢氧化钾和四乙基氢氧化铵(TEAH)作为沉淀剂。采用XRD、DSC、TGA、FT-IR、TEM、N2吸附等技术对制备的样品进行表征。结果表明,样品中形成的相与沉淀剂的浓度有关。另外,XRD结果表明,通过控制沉淀剂的浓度可以形成不同的相。纯相的硼镁矿产自高碱度的介质,而锰矿(γ-MnOOH)产自相对低碱度的介质。与KOH法制备的样品相比,TEAH法制备的样品结晶性较好。所获得的结果阐述了TEAH在制备过程中指导颗粒顺序的作用。
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引用次数: 1
Novel approaches of treatment via ocusert drug delivery 通过体外给药治疗的新方法
Pub Date : 2019-07-01 DOI: 10.26655/AJNANOMAT.2019.2.3.9
Deepika Sharma, S. Tyagi, Bhavna Kumar
Ocuserts or ophthalmic inserts are “Sterile preparation in the form of solid or semisolid, whose size and shape are specially designed to be applied to the eyes”. The most frequently used dosage forms (ophthalmic solutions and suspensions) are compromised in their effectiveness by several limitations, leading to poor ocular bioavailability. By utilization of the principles of the controlled release as embodied by ocular inserts offers an irritable approach to the problem of prolonging pre-corneal drug residence times. The controlled ocular drug delivery systems increased the efficiency of the drug by enhancing absorption increasing contact time of drug and by reducing drug wastage to the absorption site. Ocuserts were prepared using the solvent casting method. The article discusses about the various structure of the eye, its anatomy with an explanatory diagram. Also, various mechanisms of drug diffusion into an eye with special attention to biological/clinical performances, and potential applications and developments were discussed
眼垫或眼科植入物是“固体或半固体形式的无菌制剂,其大小和形状是专门设计用于眼睛的”。最常用的剂型(眼用溶液和眼用悬浮液)的有效性受到一些限制,导致眼部生物利用度差。通过利用眼内植入物所体现的控释原理,为延长角膜前药物停留时间提供了一种急躁的方法。眼控给药系统通过增强吸收、增加药物接触时间和减少药物在吸收部位的浪费来提高药物的效率。采用溶剂铸造法制备了微胶囊。本文讨论了眼睛的各种结构,并附有解释图。此外,还讨论了药物在眼睛内扩散的各种机制,特别关注生物/临床性能,以及潜在的应用和发展
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引用次数: 1
Bio-flexy film formulation for delivery of tiagabine via oro trans-soft palatal route and its in-vitro stability study approach 经软腭给药替加滨的生物弹性膜配方及其体外稳定性研究方法
Pub Date : 2019-07-01 DOI: 10.26655/AJNANOMAT.2019.2.3.7
S. Varshney, N. Madhav
The aim of research work was to formulate bio-flexy films using a novel biopolymer isolated from Rosa polyanthapetals containing tiagabine as a model drug. The soft palate drug delivery helps bypass first-pass metabolism in the liver and pre-systemic elimination in the gastrointestinal tract gets avoided. Tiagabine, anticonvulsant drug possesses t1/2:7-9 hours (low); protein binding: 96%; water solubility: 22mg/L enhances acts as selective GABA reuptake inhibitor. Side effects include abdominal pain, pharyngitis, suicidal thoughts and sudden unexpected death. Rosa polyantha biopolymer used as bio-excipient due to its biodegradability, biocompatibility, non-toxicity, non-reactiveness on soft palatal surface. Physicochemical characterization of biopolymer displayed inbuilt filmability, mucoadhesivity properties. Bio-flexy films were prepared by solvent casting technique. Formulations containing different ratios of nanosized Tiagabine: Rosa polyantha biopolymer (1:0.5, 1:1; 1:3, 1:5, 1:6, 1:10) (FRT1-FRT6) were prepared and compared with nanosized Tiagabine loaded Sodium CMC standard flexy films (FET1-FET6). The percentage yield of Rosa polyantha biopolymer was found to be 2.24±0.01%. Evaluation parameters for formulations revealed Thickness of nanosized Tiagabine loaded bio-flexy films containing Rosa polyantha biopolymer (FRT1-FRT6): 0.027 mm±0.005 to 0.039±0.004 mm, Folding Endurance: 83-130, Surface pH: 7.00±0.04 to 7.00±0.01, Weight Uniformity: 0.008±0.05 to 0.044±0.03, Drug Content Uniformity: 85.6%±0.48 to 94.8%±0.37, Swelling Percentage: 66%±0.2 to 75%±0.1, Percentage Moisture Uptake (PTU): 2.5%±0.14 to 3.8%±0.10. Mucoadhesivity: 90-1440 mins, Mucoretentivity: 110-240 mins. Drug release pattern for formulations FRT1-FRT6 containing Rosa polyantha biopolymer based on the T50% and T80% was found to be FRT5 (1:6) > FRT4 (1:5) > FRT6 (1:10) > FRT1 (1:0.5)> FRT3 (1:3) > FRT2 (1:1). Based on all above mentioned evaluation parameters, FRT5 (containing Tiagabine: Rosa polyantha biopolymer (1:6)) bio-flexy film having R2= 0.9295, Higuchi Matrix as best fit model, follows Fickian Diffusion (Higuchi Matrix) release mechanism, T50%: 7hrs., T80%: 30 hrs. using BITS Software 1.12 was found to be Best formulation.
研究工作的目的是利用从蔷薇花多花中分离的一种新型生物聚合物,以替加滨为模型药物,制备生物柔韧薄膜。软腭给药有助于绕过肝脏的第一关代谢,避免了胃肠道的全身前清除。抗惊厥药物替加滨1/2:7-9小时(低);蛋白结合率:96%;水溶性:22mg/L增强作为选择性GABA再摄取抑制剂。副作用包括腹痛、咽炎、自杀念头和突然意外死亡。多花蔷薇生物聚合物因其可生物降解性、生物相容性、无毒性、在软腭表面无反应性而被用作生物赋形剂。生物聚合物的理化性质显示出内在的成膜性、黏附性。采用溶剂铸造技术制备了生物弹性薄膜。含有不同比例纳米Tiagabine的配方:玫瑰多花生物聚合物(1:0.5,1:1;制备了1:3,1:5,1:6,1:10)(FRT1-FRT6)薄膜,并与纳米Tiagabine负载钠CMC标准柔性薄膜(FET1-FET6)进行了比较。玫瑰多花生物聚合物的产率为2.24±0.01%。配方的评价参数为:纳米级钛加滨生物弹性膜(含玫瑰多刺生物聚合物)的厚度为0.027 mm±0.005 ~ 0.039±0.004 mm,折叠耐久性为83 ~ 130,表面pH为7.00±0.04 ~ 7.00±0.01,重量均匀度为0.008±0.05 ~ 0.044±0.03,药物含量均匀度为85.6%±0.48 ~ 94.8%±0.37,溶膨胀率为66%±0.2 ~ 75%±0.1,吸湿率为2.5%±0.14 ~ 3.8%±0.10。黏附性:90-1440分钟,黏附性:110-240分钟。基于T50%和T80%,发现含有蔷薇多花生物聚合物的FRT1-FRT6制剂的药物释放模式为FRT5 (1:6) > FRT4 (1:5) > FRT6 (1:10) > FRT1 (1:0.5)> FRT3 (1:3) > FRT2(1:1)。综合上述评价参数,FRT5(含Tiagabine: Rosa polyantha生物聚合物(1:6))生物柔韧膜R2= 0.9295, Higuchi Matrix为最佳拟合模型,遵循Fickian Diffusion (Higuchi Matrix)释放机制,T50%: 7hrs。, T80%: 30小时。采用BITS软件1.12为最佳配方。
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引用次数: 2
Synergistic effect of liquid crystals on the additive performance of poly acrylate in lubricating oil 液晶对聚丙烯酸酯在润滑油中添加性能的协同效应
Pub Date : 2019-07-01 DOI: 10.26655/AJNANOMAT.2019.2.3.1
M. Upadhyay, M. K. Das, R. Dabrowski, P. Ghosh
Multifunctional additive performance of poly acrylate in presence of selective liquid crystal structures were evaluated by standard ASTM methods. Homopolymer of mixed acrylate (octyl, decyl and dodecyl) was synthesised and characterized by thermo gravimetric, spectroscopy and viscometric methods. Additive performances of the polymer were evaluated as viscosity modifier (VM), thickening agent (TA), pour point depressant (PPD) and anti wear (AW) additive. Physical blend of the polymer with six different types of liquid crystals (LC) were also made and evaluated for their performance. The results indicated that all the LC-blended samples act as better VM, PPD, along with excellent AW and thickening performance compare to the pure polymer sample.
采用ASTM标准方法对聚丙烯酸酯在选择性液晶结构下的多功能添加剂性能进行了评价。合成了混合丙烯酸酯(辛基、癸基和十二烷基)均聚物,并用热重法、光谱法和粘度法对其进行了表征。对聚合物的增稠剂(TA)、降凝剂(PPD)、抗磨剂(AW)等添加剂性能进行了评价。并与六种不同类型的液晶(LC)进行了物理共混,并对其性能进行了评价。结果表明,与纯聚合物样品相比,lc共混样品具有更好的VM、PPD、AW和增稠性能。
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引用次数: 0
Thermal decomposition of ammonium perchlorate-commercial nano-TiO2 mixed powder 高氯酸铵-商用纳米tio2混合粉体的热分解研究
Pub Date : 2019-06-01 DOI: 10.26655/AJNANOMAT.2019.2.3.3
M. Mahinroosta
Thermal decomposition of ammonium perchlorate was improved via addition of transition metals and metal oxides. This work investigates the thermal decomposition of the ammonium perchlorate under the catalytic effect of the commercial nano-TiO2 (nTiO2). Characterization of nTiO2 showed that its average particle size ranged from 10 to 25 nm with a relatively spherical morphology. Ammonium perchlorate and nTiO2 mixes were prepared by adding three different nTiO2 mass fractionsof 1, 2, and 3 wt% to pure ammonium perchlorate. The results of thermogravimetry analysis revealed that the addition of nTiO2 to pure ammonium perchlorate resulted in a significant decline in its decomposition temperature. The most observed decrease in the decomposition temperature was 61 °C resulted from the addition of 3 wt.% nTiO2.
通过添加过渡金属和金属氧化物,提高了高氯酸铵的热分解性能。研究了高氯酸铵在商用纳米二氧化钛(nTiO2)催化下的热分解反应。表征结果表明,nTiO2的平均粒径在10 ~ 25 nm之间,形貌呈球形。通过在高氯酸铵中加入三种不同的nTiO2质量分数(1、2和3 wt%),制备了高氯酸铵和nTiO2混合物。热重分析结果表明,在纯高氯酸铵中加入nTiO2后,其分解温度明显下降。由于添加了3 wt.%的nTiO2,分解温度降低了61°C。
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引用次数: 2
Synthesis and characterization of CaO catalyst obtained from achatina achatina and its application in biodiesel production 马尾草中CaO催化剂的合成、表征及其在生物柴油生产中的应用
Pub Date : 2019-06-01 DOI: 10.26655/AJNANOMAT.2019.2.3.2
O. Amusan, H. Louis, Adejoke T. Hamzat, Amusan Oluwatobi Omotola, O. Oyebanji, Ayodeji T. Alagbe, T. Magu
In this research study, Achatina achatinashells was used as the source of raw material to produce calcium oxide which was used as a catalyst in the production of biodiesel. The main aim of this study was to investigate the effect of varying temperatures on the calcium oxide formed using A.  achatina during the calcination process for their possible use as a heterogeneous catalyst in the production of biodiesel. The shells were first grinded and then calcinated at different temperatures ranging from 0 °C to 1000 °C. After calcination, the CaCO3 present in the A. achatinashell was converted to calcium oxide. The obtained calcium oxide was characterized using Fourier transform infrared spectroscopy (FT-IR).  The asymmetric stretching of the CO32- (cm-1) absorption was not proportional with the increasing temperature as it was observed over the plane vibrational modes of CO32-(cm-1). Also, the O-Hstretching band (cm-1) at 100 °C and 800 °C had similar absorption values. Pearson correlation revealed both negative and positive relationship between the absorption rate and the temperature, disclosed a significant difference at pA. achatina shell is a suitable catalyst in the production of Biodiesel because it is readily available and has no adverse effect on the environment.
在本研究中,以Achatina achatinshell为原料来源,生产氧化钙作为催化剂用于生产生物柴油。本研究的主要目的是研究不同温度对马尾松煅烧过程中形成的氧化钙的影响,以研究其在生物柴油生产中作为多相催化剂的可能性。首先对壳进行研磨,然后在0°C至1000°C的不同温度下进行煅烧。经煅烧后,A. achatinina壳中的CaCO3转化为氧化钙。用傅里叶变换红外光谱(FT-IR)对所得氧化钙进行了表征。在CO32-(cm-1)的平面振动模式上观察到,CO32-(cm-1)吸收的不对称拉伸与温度的升高不成正比。在100°C和800°C时,o - h拉伸带(cm-1)的吸收值相似。Pearson相关分析表明,吸收率与温度呈正、负相关关系,在pA处差异显著。由于其易得性好、对环境无不良影响,是生产生物柴油的理想催化剂。
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引用次数: 0
Cyto-toxicity and oligodynamic effect of bio-synthesized silver nanoparticles from plant residue of Artocarpus altilis and its spectroscopic analysis 山茱萸植物残渣合成纳米银的细胞毒性和寡动力学效应及其光谱分析
Pub Date : 2019-06-01 DOI: 10.26655/AJNANOMAT.2019.2.3.5
V. Nayagam, K. Palanisamy, Dons Thiraviadoss
The medicinal plant residue obtained to synthesis AgNPs is the thrust area of research today. The present research work emphasis on the AgNPs synthesized from a medicinal plant residue Artocarpus altilis whose secondary metabolites bear responsible for the confined size of the AgNPs. Further, the AgNPs were analyzed for Physico-chemical analysis, where FT-IR Peak value gives the functional groups of A. altilis. FESEM analyses show surface morphology with 44 nm. EDAX analyses of show metal precursor involved in the process. XRD patterns show the crystalline structure. The AgNPs was analysised for the antibacterial assay against five human pathogens. Finally, cyto-toxic activity of AgNPs was analyzed with two human cancer cell lines namely MCF 7 lung cancer cell line and A549 breast cancer cell line. Hence, the novel and eco-friendly AgNPs are safe with its biocompatibility which becomes a promising agent in the biomedical precisely.
利用药用植物残渣合成AgNPs是目前研究的热点。目前的研究重点是利用药用植物残基山茱萸合成AgNPs,其次生代谢物与AgNPs的大小有关。此外,对AgNPs进行了理化分析,其中FT-IR峰值给出了山茱草的官能团。FESEM分析显示表面形貌为44 nm。EDAX分析显示了该过程中涉及的金属前驱体。XRD图显示了晶体结构。AgNPs对5种人致病菌进行抑菌试验。最后,用mcf7肺癌细胞系和A549乳腺癌细胞系对AgNPs的细胞毒活性进行了分析。因此,新型生态友好的AgNPs具有良好的生物相容性和安全性,在生物医学领域具有广阔的应用前景。
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引用次数: 0
Conductometric study on the benzoic acid in water+methanol systems at different solution temperatures 不同溶液温度下苯甲酸在水+甲醇体系中的电导研究
Pub Date : 2019-06-01 DOI: 10.26655/AJNANOMAT.2019.2.3.8
N. Raghavendra
This research article explores the results of the ion-solvent interaction with the aid of electrical conductivity law of benzoic acid in triple distilled water and different amounts of methanol at 293 K, 303 K, 313 K, and 323 K. The specific conductance obtained from the conductivity meter was examined using Shedlovsky and Kraus-Bray plots. The limiting molar conductance ) values obtained using the Shedlovsky and Kraus-Bray models.  values obtained from theShedlovsky and Kraus-Bray models were found to be in good agreement with each other. The association constant (Ka) values obtained from the Shedlovsky plots, whereas dissociation constant (Kd) values obtained from the Kraus-Bray plots. The thermodynamic parameters such as activation energy (Ea), free energy of adsorption (∆Ga), adsorption enthalpy (∆Ha) and adsorption entropy (∆Sa) values are evaluated in order to study the nature of ion-solvent interaction. The negative ∆Ga values showed the spontaneous ion-pair association process
本文研究了苯甲酸在三次蒸馏水和不同量甲醇中,在293 K、303 K、313 K和323 K时的电导率规律,探讨了离子-溶剂相互作用的结果。利用谢洛夫斯基图和克劳斯-布雷图对电导率计获得的比电导率进行了检验。用谢洛夫斯基和克劳斯-布雷模型得到的极限摩尔电导值。从舍德洛夫斯基模型和克劳斯-布雷模型中得到的值彼此吻合得很好。从Shedlovsky图中获得的关联常数(Ka)值,而从Kraus-Bray图中获得的解离常数(Kd)值。通过计算活化能(Ea)、吸附自由能(∆Ga)、吸附焓(∆Ha)和吸附熵(∆Sa)等热力学参数值来研究离子-溶剂相互作用的性质。负的∆Ga值表示自发的离子对缔合过程
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引用次数: 1
A smart spproach for delivering of nanosized olanzapine using piper betel biopolymer rate controlling flexi films for transvermillion delivery 一种利用槟榔生物聚合物速率控制柔性薄膜横向递送纳米奥氮平的智能方法
Pub Date : 2019-06-01 DOI: 10.26655/AJNANOMAT.2019.2.3.6
N. Madhav, Bhavana Singh
The aim of the study was to prepare and characterize the nanosize drug loaded bio-flexi films using the novel bioexcipient isolated from the fresh leaves of the piper betle (bioexcipient P) and to explore the potentiality of the lip skin as a novel transvermillion drug delivery system. The bioexcipient prepared using a simplified economical process and was subjected to various physiochemical evaluations along with the spectral analysis including UV, FT-IR, SEM, Mass and 1H NMR. The nanosized bioflexi film formulated with the novel bioexcipient was screened for its functional properties, such as including filmability. Nanosized olanzapine loaded bioflexi films were formulated by using bioexcipient P as a film former and dextrose as a flexicizer. The formulated nanosized bioflexi films were subjected to various tests such as evaluating the, thickness, folding endurance, swelling index and in vitro release. The size of the nanoparticle was found to be 100 nm. The release of the nanosized olanzapine was maintained over 48 h, which was confirmed in in vitro release experiment. The results revealed that this biopolymer had a promising filmability and bioadhesivity. The formulated nanosized bioflexi films are feasible for delivering the olanzapine by transvermillion administration and for drugs that undergo first-pass metabolism.
本研究的目的是利用从番贝鲜叶中分离的新型生物赋形剂(生物赋形剂P)制备和表征纳米级载药生物弹性膜,并探索唇皮作为一种新型横向给药系统的潜力。该生物赋形剂采用简化的经济工艺制备,并进行了各种理化评价以及光谱分析,包括UV, FT-IR, SEM, Mass和1H NMR。用该新型生物赋形剂配制的纳米生物弹性膜对其功能特性进行了筛选,包括成膜性。以生物赋形剂P为成膜剂,葡萄糖为柔韧剂,制备了负载奥氮平的纳米生物柔韧膜。对制备的纳米生物纤维薄膜进行了厚度、折叠耐力、溶胀指数和体外释放度等测试。纳米粒子的大小为100纳米。体外释放实验证实,纳米奥氮平的释放维持在48 h以上。结果表明,该生物聚合物具有良好的成膜性和生物粘附性。所制备的纳米级生物弹性膜可用于奥氮平的横向给药和首过代谢药物。
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引用次数: 2
期刊
Asian Journal of Nanoscience and Materials
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