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High drug loading solid lipid nanoparticles, nanostructured lipid carriers and nanoemulsions for the dual drug delivery of the HIV drugs darunavir and ritonavir 高载药固体脂质纳米颗粒、纳米结构脂质载体和纳米乳用于双重递送HIV药物达若那韦和利托那韦
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100087
Heba Elkateb , Helen Cauldbeck , Edyta Niezabitowska , Cameron Hogarth , Keith Arnold , Steve Rannard , Tom O. McDonald

Drug delivery approaches can be used to enhance the bioavailability of current antiretroviral drugs used to treat HIV. Lipid nanocarriers are attractive drug delivery vehicles and these systems can be classified based on their lipid composition into solid lipid nanoparticles (SLNs), nanostructured lipid carriers (NLCs) and nanoemulsions (NEs). In order to develop high drug loading nanoformulations for the treatment of HIV, we investigate the factors that influence the comparative production of SLNs, NLCs and NEs with Imwitor 900k and soybean oil as the solid and liquid lipids respectively. These nanoformulations contained a therapeutically relevant drug mixture of darunavir (DRV) and ritonavir (RTV). We used a simple nanoprecipitation method that does not require any heating of the lipid phase and screened three key formulation factors (lipid concentration, surfactant selection and drug loading) in order to determine their effect on the particle properties and stability of the formulations. Two different surfactants were used, (Brij 78 and Tween 80) which had a significant effect on the ability to form a viable nanodispersion; using Brij 78 as the surfactant resulted in more viable formulations for our lipids. A concentration of the lipid in the organic phase of 4 mg/mL was determined to achieve a good balance between viable formulations and lipid loading resulting in nanoparticles with mean diameters ∼200–300 ​nm. Drug loadings of 10% w/w DRV/total lipid was achieved for SLNs, with loadings of 20% w/w was possible for NLCs and NEs, these values are amongst the highest reported for lipid nanoformulations. All formulations had encapsulation efficiencies of ≥92.5%. Overall, this study shows the versatility of the nanoprecipitation method for producing SLNs, NLCs and NEs. The ability to produce all three formulations with identical compositions (other than the lipids) may allow direct comparison of the biological properties in the future.

药物递送方法可用于提高目前用于治疗艾滋病毒的抗逆转录病毒药物的生物利用度。脂质纳米载体是很有吸引力的药物递送载体,这些系统可以根据其脂质组成分为固体脂质纳米颗粒(sln)、纳米结构脂质载体(nlc)和纳米乳液(NEs)。为了开发用于治疗HIV的高载药量纳米制剂,我们分别以Imwitor 900k和大豆油为固体和液体脂质,研究了影响sln、NLCs和NEs比较生产的因素。这些纳米制剂含有达那韦(DRV)和利托那韦(RTV)的治疗相关药物混合物。我们使用了一种简单的纳米沉淀法,不需要对脂相进行任何加热,并筛选了三个关键的配方因素(脂质浓度、表面活性剂选择和载药量),以确定它们对配方颗粒性能和稳定性的影响。使用了两种不同的表面活性剂(brij78和Tween 80),它们对形成可行的纳米分散体的能力有显著影响;使用brij78作为表面活性剂,为我们的脂质提供了更可行的配方。测定有机相中脂质浓度为4mg /mL,以在可行配方和脂质负载之间实现良好的平衡,从而产生平均直径为200-300 nm的纳米颗粒。sln的载药量为10% w/w DRV/总脂质,NLCs和NEs的载药量可能达到20% w/w,这些值是脂质纳米制剂报道的最高值之一。所有制剂的包封率均≥92.5%。总的来说,这项研究显示了纳米沉淀法生产sln、NLCs和NEs的通用性。生产具有相同成分(脂类除外)的所有三种制剂的能力可能允许将来对生物特性进行直接比较。
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引用次数: 2
A contrast variation SANS and SAXS study of soil derived dissolved organic matter, and its interactions with hematite nanoparticles 对比变异SANS和SAXS研究土壤中溶解有机质及其与赤铁矿纳米颗粒的相互作用
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100091
Erika Andersson , Viktoriia Meklesh , Luigi Gentile , Ralf Schweins , Olga Matsarskaia , Anders Tunlid , Per Persson , Ulf Olsson

Soil derived dissolved organic matter (DOM) is an important component of the carbon cycle and influences numerous biogeochemical processes, including the formation of mineral-organic associations. DOM ranges in size from small organic molecules to macromolecules and colloidal aggregates. In this study we have used small angle neutron (SANS) and X-ray (SAXS) scattering to characterize the colloidal DOM fraction from the organic layer of a boreal forest soil, and its interactions with hematite (α-Fe2O3) mineral nanoparticles. Comparison between SAXS and contrast variation SANS patterns revealed that the scattering form factor of the colloidal DOM aggregates was essentially independent of the scattering contrast, implying that the colloidal aggregates have an essentially homogeneous chemical composition, down to the nanometre length scale. Variation of the D2O/H2O ratio of the solvent yielded a SANS intensity minimum at ca. 40 ​vol % D2O, which was consistent with colloids composed of mainly polysaccharides. At pH 5.5 the pure hematite nanoparticles were colloidally stable in water and characterized by a ζ-potential of +25 ​mV and a hydrodynamic radius of ca. 70 ​nm. In the presence of DOM, the hematite nanoparticles lost the colloidal stability and aggregated into larger clusters, displaying a negative ζ-potential of ca. −25 ​mV. The charge reversal suggested that negatively charged polyanions of DOM adsorbed onto the hematite particles, possibly leading to bridging flocculation. Our results suggested that mainly low molecular weight components induced hematite aggregation because no or very limited interactions between DOM colloids and hematite were detected.

土壤溶解有机质(DOM)是碳循环的重要组成部分,并影响许多生物地球化学过程,包括矿物-有机组合的形成。DOM的大小范围从小的有机分子到大分子和胶体聚集体。在这项研究中,我们使用小角中子(SANS)和x射线(SAXS)散射来表征北方森林土壤有机层的胶体DOM部分,以及它与赤铁矿(α-Fe2O3)矿物纳米颗粒的相互作用。SAXS和对比变化SANS图的比较表明,胶体DOM聚集体的散射形状因子基本上与散射对比无关,这意味着胶体聚集体的化学成分基本均匀,直到纳米长度尺度。随着溶剂D2O/H2O比的变化,在约40 vol % D2O时SANS强度最小,这与主要由多糖组成的胶体一致。在pH 5.5下,纯赤铁矿纳米颗粒在水中具有胶体稳定性,其ζ电位为+25 mV,水动力半径约为70 nm。在DOM的存在下,赤铁矿纳米颗粒失去了胶体稳定性,聚集成更大的团簇,表现出约- 25 mV的负ζ电位。电荷反转表明,带负电荷的DOM聚阴离子吸附在赤铁矿颗粒上,可能导致桥接絮凝。我们的研究结果表明,主要是低分子量组分诱导赤铁矿聚集,因为DOM胶体与赤铁矿之间没有或非常有限的相互作用被检测到。
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引用次数: 0
Competitor induced dissipation of carbon quantum dot based hierarchical vesicular self-assembly: A theranostic nanoplatform towards hypercholesterolemia 竞争对手诱导的基于碳量子点的分级囊泡自组装耗散:一种治疗高胆固醇血症的纳米平台
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100094
Saheli Sarkar, Subhro Mandal, Animesh Pramanik

Hypothesis

Supramolecular self-assembly derived from amphiphilic molecules is one of the prime interests with the motivation to develop new building blocks to create different task-specific self-assemblies. Considering the emergent applicability of these self-aggregates across the globe, it would be necessary to develop an alternate technique for the manufacture of self-aggregates employing novel building blocks.

Experiment

With this aim, we synthesized a palmitoyl moiety functionalized carbon quantum dot (FCQD). Interestingly, the synthesized FCQD was found to form a stable amphiphilic inclusion complex (βCD-FCQD) with the ‘host’ β-cyclodextrin (βCD). This amphiphilic βCD-FCQD complex was utilized as a building block to form a hierarchical vesicular self-aggregate (βCD-FCQD vesicle).

Findings

This βCD-FCQD vesicle was successfully employed to detect cholesterol. Moreover, cholesterol lowering hydrophilic drug rosuvastatin loaded βCD-FCQD vesicle was found to be potential in regulation of cholesterol. This work is anticipated to encourage the construction of drug loaded self-assembly based formulation to achieve a way out towards graded combined treatment for cholesterol related disorder like hypercholesterolemia.

来自两亲分子的超分子自组装是主要兴趣之一,其动机是开发新的构建块来创建不同的任务特异性自组装。考虑到这些自聚集体在全球范围内的新兴适用性,有必要开发一种使用新型构建块制造自聚集体的替代技术。为此,我们合成了棕榈酰部分功能化碳量子点(FCQD)。有趣的是,合成的FCQD与“宿主”β-环糊精(βCD)形成稳定的两亲性包合物(βCD-FCQD)。这种两亲性的βCD-FCQD复合物被用作构建块,形成分层的囊泡自聚集体(βCD-FCQD囊泡)。结果该βCD-FCQD囊泡可用于胆固醇检测。此外,降胆固醇亲水性药物瑞舒伐他汀装载βCD-FCQD囊泡被发现具有潜在的胆固醇调节作用。这项工作有望鼓励基于药物负载自组装的配方的构建,从而实现对高胆固醇血症等胆固醇相关疾病的分级联合治疗。
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引用次数: 0
Mucoadhesive cellulose Nanocrystal-chitosan nanocomposite for the delivery of hydrophobic compounds 粘性纤维素-纳米晶体-壳聚糖纳米复合材料用于递送疏水性化合物
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100092
Dae Sung Kim , Fatemah Haji , Joseph Jun , Jiyoo Baek , Lian Han , Peter Wu , Brian Dixon , Kam C. Tam

Cellulose nanocrystals (CNC) have received much attention as a drug delivery vehicle, but their hydrophilic nature hinders hydrophobic drug loading. Ionotropic gelation using CNC and chitosan (CS) can enhance the loading/encapsulation capacity of hydrophobic compounds, improve colloidal stability, and strengthen mucoadhesion due to the cationic surface of CS. The colloidal behavior of CNC/CS nanocomposites loaded with emamectin benzoate (EMB) were elucidated by measuring the particle size, zeta potential, contact angle, and morphological structure using transmission electron microscopy. The mucoadhesive properties of the nanocomposites were evaluated by viscometric and titration method, followed by testing with zebrafish mucus. A facile and reproducible protocol to synthesize mucoadhesive CNC/CS nanocomposites that can encapsulate hydrophobic drugs is demonstrated. The optimal mass ratio for the synthesis was 1:10 (CS:CNC w/w), yielding the smallest average particle size (∼200 nm), highest zeta potentials (+40 mV), and highest drug encapsulation capacity (68.8 ± 8.7%). The steric stabilization effect of polyvinylpyrrolidone (PVP) and amphiphilic CNC stabilized the colloidal system. Importantly, the CS-coating technique enhanced the colloidal stability due to electrostatic intramolecular repulsion of the positive CS. CNC/CS nanocomposites exhibited enhanced mucoadhesive interaction with porcine mucin protein and live zebrafish mucus.

纤维素纳米晶体(CNC)作为一种药物递送载体受到了广泛的关注,但其亲水性阻碍了疏水性药物的装载。CNC和壳聚糖(CS)的亲电离性凝胶化可以增强疏水化合物的负载/封装能力,提高胶体稳定性,并且由于CS的阳离子表面而增强黏附。通过透射电镜对纳米复合材料粒径、zeta电位、接触角和形态结构的测定,研究了EMB的胶体行为。采用粘度法和滴定法评价了纳米复合材料的粘接性能,并用斑马鱼黏液进行了测试。展示了一种简单、可重复的合成可包封疏水药物的粘接CNC/CS纳米复合材料的方法。合成的最佳质量比为1:10 (CS:CNC w/w),平均粒径最小(~ 200 nm), zeta电位最高(+40 mV),包封量最高(68.8±8.7%)。聚乙烯吡咯烷酮(PVP)和两亲性CNC的立体稳定作用稳定了胶体体系。重要的是,由于正CS的静电分子内排斥,CS涂层技术增强了胶体稳定性。CNC/CS纳米复合材料与猪黏蛋白和活斑马鱼黏液的黏附作用增强。
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引用次数: 0
On the interaction and nanoplasmonics of gold nanoparticles and lipoproteins 金纳米粒子与脂蛋白的相互作用及纳米等离子体动力学研究
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100088
Andrea Zendrini , Jacopo Cardellini , Roberto Frigerio , Marianna Bertoni , Debora Berti , Paolo Bergese

The extracellular space is nanostructured, populated by heterogeneous classes of nanoparticles, e.g., extracellular vesicles and lipoproteins, which “made by cells for cells'' mediate intercellular, inter-organ, cross-species, and cross-kingdom communication. However, while techniques to study ENP biology in-vitro and in-vivo are becoming available, knowledge of their colloidal and interfacial properties is poor, although much needed. This paper experimentally shows, for the first time, that the aggregation of citrate-capped gold nanoparticles (AuNPs) triggered by lipid vesicle membranes and the related characteristic redshift of the plasmonic signature also applies/extends to lipoproteins. Such interaction leads to the formation of AuNP-lipoprotein hybrid nanostructures and is sensitive to lipoprotein classes and AuNP/lipoprotein molar ratio, paving the way to further synthetic and analytical developments.

细胞外空间是纳米结构的,由不同种类的纳米颗粒填充,如细胞外囊泡和脂蛋白,它们“由细胞为细胞制造”,介导细胞间、器官间、跨物种和跨王国的交流。然而,尽管体外和体内研究ENP生物学的技术越来越成熟,但对其胶体和界面特性的了解却很少,尽管这是非常必要的。本文首次通过实验证明,脂质囊泡膜引发的柠檬酸盐覆盖的金纳米颗粒(AuNPs)聚集以及相关的等离子体特征红移也适用于脂蛋白。这种相互作用导致AuNP-脂蛋白杂化纳米结构的形成,并且对脂蛋白类别和AuNP/脂蛋白摩尔比敏感,为进一步的合成和分析发展铺平了道路。
{"title":"On the interaction and nanoplasmonics of gold nanoparticles and lipoproteins","authors":"Andrea Zendrini ,&nbsp;Jacopo Cardellini ,&nbsp;Roberto Frigerio ,&nbsp;Marianna Bertoni ,&nbsp;Debora Berti ,&nbsp;Paolo Bergese","doi":"10.1016/j.jciso.2023.100088","DOIUrl":"10.1016/j.jciso.2023.100088","url":null,"abstract":"<div><p>The extracellular space is nanostructured, populated by heterogeneous classes of nanoparticles, e.g., extracellular vesicles and lipoproteins, which “made by cells for cells'' mediate intercellular, inter-organ, cross-species, and cross-kingdom communication. However, while techniques to study ENP biology in-vitro and in-vivo are becoming available, knowledge of their colloidal and interfacial properties is poor, although much needed. This paper experimentally shows, for the first time, that the aggregation of citrate-capped gold nanoparticles (AuNPs) triggered by lipid vesicle membranes and the related characteristic redshift of the plasmonic signature also applies/extends to lipoproteins. Such interaction leads to the formation of AuNP-lipoprotein hybrid nanostructures and is sensitive to lipoprotein classes and AuNP/lipoprotein molar ratio, paving the way to further synthetic and analytical developments.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100088"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43245837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polyvinylidenefluoride (PVDF)/surface functionalized-mordenite mixed matrix membrane for congo red dyes removal: Effect of types of organosilane 聚偏氟乙烯/表面功能化丝光沸石混合基质膜去除刚果红染料:有机硅烷种类的影响
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100093
Khairul Umam , Fuja Sagita , Edi Pramono , Mia Ledyastuti , Grandprix T.M. Kadja , Cynthia L. Radiman

This study examines the preparation of PVDF hybrid membranes mixed with natural zeolite mordenite, which are functionalized with various organosilanes, i.e., 3-aminopropyl-triethoxysilane (APTES), 3-ethylenediaminopropyl-trimethoxysilane (EDAPTMS), and 3-mercapto-propyl-trimethoxysilane (MPTMS) compounds. The addition of mordenite-MPTMS increased the β fraction on the hybrid membrane surfaces and improved the membrane hydrophilicity. The shape of the macropores in PME tends to be round, with the largest size among other hybrid membrane macropores resulting in the highest porosity. The congo red dye is very well filtered by all PVDF and hybrid membranes, with a rejection value of around 99%. The increase in porosity was parallel to the water flux value in the hybrid membrane, which is PME produces the highest water flux value. The degree of membrane pores fouling during the filtration of the congo red dye was successfully reduced by the addition of organosilane-modified mordenite.

本研究研究了天然沸石丝光沸石混合PVDF杂化膜的制备,并采用多种有机硅烷,即3-氨基丙基-三乙氧基硅烷(APTES), 3-乙二氨基丙基-三甲氧基硅烷(EDAPTMS)和3-巯基-丙基-三甲氧基硅烷(MPTMS)化合物进行功能化。丝光沸石- mptms的加入增加了杂化膜表面的β组分,改善了膜的亲水性。PME的大孔呈圆形,在杂化膜大孔中尺寸最大,孔隙率最高。刚果红染料被所有PVDF和混合膜过滤得很好,截留值约为99%。孔隙率的增加与混合膜的水通量值平行,其中PME产生的水通量值最高。通过添加有机硅烷改性丝光沸石,成功地降低了刚果红染料过滤过程中膜孔的污染程度。
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引用次数: 0
Colloidally dispersible activated carbons and yarn-like colloidal assemblies of hydrochar 可胶体分散的活性炭和水炭的纱线状胶体组件
Q3 Materials Science Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100090
Xia Wang , Wenming Hao , Niklas Hedin

It was hypothesized that activated carbons (ACs) prepared from hydrochar could be dispersed in solvents under certain conditions. The crude hydrochar formed by the hydrothermal carbonization (HTC) of glucose and was purified by dialysis. Dried dispersions of hydrochar were chemically activated with potassium bicarbonate (KHCO3) at temperatures of 750–800 ​°C in N2. The AC prepared from a freeze-dried dispersion of hydrochar could be dispersed in ethanol as 500 nm-sized colloids. It was noted that on regular drying of the hydrochar dispersions, macroscopically large, long, curved, and thin rods of hydrochar formed in the vials. The rods comprised colloidally-packed spherical particles. The rods may have formed from cracked and fractured colloidal coatings and detached from the wall of the vials. This conclusion was supported by analysing the structural features of the rods. The macroscopic shapes were retained on the chemical activation when the hydrochar precursor had been pyrolyzed in N2 before activation. The ACs had specific surface areas of up to 1800 ​m2/g, and CO2 uptake levels of up to 7.1 ​mmol/g at 0 ​°C and 101 ​kPa.

假设由烃类制备的活性炭在一定条件下可以分散在溶剂中。以葡萄糖为原料,经水热碳化形成粗碳氢化合物,经透析提纯。用碳酸氢钾(KHCO3)在750-800℃的N2中对干燥后的烃类分散体进行化学活化。由冷冻干燥的烃类分散体制备的AC可以作为500纳米大小的胶体分散在乙醇中。注意到,在常规干燥的碳氢化合物分散体,宏观上大,长,弯曲,细杆的碳氢化合物在小瓶中形成。棒材由胶体填充的球形颗粒组成。棒状物可能是由破裂和破裂的胶体涂层形成的,并从小瓶壁上脱落。这一结论得到了对棒材结构特征分析的支持。在活化前先在N2中热解烃类前驱体,化学活化过程中宏观形貌保持不变。在0°C和101 kPa条件下,ac的比表面积可达1800 m2/g, CO2吸收水平可达7.1 mmol/g。
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引用次数: 0
Micro and nano-carriers-based pulmonary drug delivery system: Their current updates, challenges, and limitations – A review 基于微米和纳米载体的肺部给药系统:它们的最新进展、挑战和局限性——综述
Q3 Materials Science Pub Date : 2023-09-29 DOI: 10.1016/j.jciso.2023.100095
Mohit Kumar , Ayah R. Hilles , Samah Hamed Almurisi , Amit Bhatia , Syed Mahmood

The lung is an attractive target for drug delivery because of the ease of non-invasive administration via inhalation, bypassing metabolism in the liver, direct delivery to the respiratory system for treatment of respiratory diseases, and a large surface area for drug absorption. Nanocarrier systems offer several benefits for pulmonary drug delivery, including uniform drug distribution among alveoli, improved drug solubility, sustained drug release, which reduces the dosing frequency and enhances patient compliance, and potential for cell drug internalization. Nanomedicine is also being utilized to combat emerging infectious illnesses like SARS-CoV, SARS-CoV-2, MERS-CoV, and influenza A/H1N1. This review gives a quick rundown of pulmonary diseases caused by infectious agents such as bacterial, viral, and biological roadblocks that prevent effective treatment of recalcitrant respiratory tract infections. We emphasized and summarized recent efforts to combat these infections using novel inhaled formulation-mediated pulmonary delivery strategies like nanocarriers such as liposomes, polymeric nanoparticles, and SLNs. In addition, we also reviewed the latest findings and advancements regarding the development of inhalable novel formulations that circumvent biological barriers and boost drug bioavailability.

肺部是一个有吸引力的药物递送靶点,因为它易于通过吸入进行非侵入性给药,绕过肝脏中的代谢,直接递送到呼吸系统用于治疗呼吸系统疾病,并且具有大的药物吸收表面积。纳米载体系统为肺部药物递送提供了几个好处,包括肺泡中药物分布均匀、药物溶解度提高、药物持续释放(降低给药频率并提高患者依从性),以及细胞药物内化的潜力。纳米医学也被用于对抗新出现的传染病,如严重急性呼吸系统综合征冠状病毒2型、严重急性呼吸综合征冠状病毒和甲型H1N1流感。这篇综述简要介绍了由细菌、病毒和生物屏障等传染源引起的肺部疾病,这些传染源阻碍了顽固性呼吸道感染的有效治疗。我们强调并总结了最近使用新型吸入制剂介导的肺部递送策略来对抗这些感染的努力,如脂质体、聚合物纳米颗粒和SLNs等纳米载体。此外,我们还回顾了可吸入新型制剂的最新发现和进展,这些制剂可以绕过生物屏障,提高药物的生物利用度。
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引用次数: 2
Molecular docking approach on the binding stability of derivatives of phenolic acids (DPAs) with Human Serum Albumin (HSA): Hydrogen-bonding versus hydrophobic interactions or combined influences? 酚酸衍生物(DPAs)与人血清白蛋白(HSA)结合稳定性的分子对接方法:氢键与疏水相互作用或综合影响?
Q3 Materials Science Pub Date : 2023-09-21 DOI: 10.1016/j.jciso.2023.100096
Rajagopalan Vaidyanathan, Sangeetha Murugan Sreedevi, Keerthiga Ravichandran, Seba Merin Vinod, Yogesh Hari Krishnan, Lalith Kumar Babu, Parimala Selvan Parthiban, Lavanya Basker, Tamizhdurai Perumal, Vasanthi Rajaraman, Gopalakrishnan Arumugam, Kumaran Rajendran, Vanjinathan Mahalingam

Molecular docking (Mol.Doc) techniques were employed to ascertain the binding affinity and energetics of hydroxy derivatives of benzoic and cinnamic acids extract from Psidium guajava L. with Human Serum Albumin (HSA). Caffeic acid (CA), Ferullic acid (FA), Sinapic acid (SA), Syringic acid (SyA) and Vanillic acid (VA) are the derivatives phenolic acids (DPA) employed in docking studies which acts as the guest molecule. Docking of various feasible conformers of DPA with HSA (host) was explored and these conformers were categorized based on the docking score which is correlated to the binding energy (BE) and the stability depends upon the molecular interactions. Among the phenolic acids, SA-HSA complex was energetically more favorable and feasible based on BE and the order of binding stability upon complex formation of various DPA-HSA follows the order SA > FA = CA > VA > SyA, though SA and SyA are structurally similar to each other, likewise FA and VA exhibit a similar structure. The stability upon complex formation is correlated to the docking of the guest molecule in the binding domains of HSA and several molecular interactions. Hydrogen-bonding (HB) interaction governs the stability of host-guest complex is established. Interestingly, the presence of multiple hydrophobic interactions (pi-pi, pi-alkyl, pi-cation or anion, pi-sigma and pi-amide) competes over HB interaction in several conformers resulting in a decrease in BE. We report that SA acts as an excellent site selective and site-specific ligand that prefers to dock in Sudlow binding site II comprising of sub domains IIIA and IIIB respectively. However, all other phenolic acids do not behave neither as site selective nor site specific ligand such that they prefer to reside both in site II and site III (non-Sudlow binding site) of HSA. We authenticate that all the DPA as well as the amino acid moieties in HSA act as HB donor as well as acceptor sites apart from several hydrophobic interactions. We further establish that all the DPA has the least probable affinity to reside in binding site I (warfarin binding site), whereas sub domain IIIA of site II is the most preferred site which is energetically most favoured among all the sub domains.

采用分子对接(Mol.Doc)技术测定了番石榴中苯甲酸和肉桂酸提取物的羟基衍生物与人血清白蛋白(HSA)的结合亲和力和能量学。咖啡酸(CA)、阿魏酸(FA)、芥子酸(SA)、丁香酸(SyA)和香草酸(VA)是对接研究中使用的衍生物酚酸(DPA),作为客体分子。探索了DPA的各种可行构象与HSA(宿主)的对接,并根据与结合能(BE)相关的对接得分对这些构象进行了分类,稳定性取决于分子相互作用。在酚酸中,基于BE,SA-HSA络合物在能量上更有利和可行,并且在各种DPA-HSA的络合物形成时结合稳定性的顺序遵循SA>;FA=CA>;VA>;SyA,尽管SA和SyA在结构上彼此相似,但FA和VA同样表现出相似的结构。复合物形成时的稳定性与客体分子在HSA的结合结构域中的对接和几种分子相互作用有关。氢键(HB)相互作用决定了主客体复合物的稳定性。有趣的是,多种疏水相互作用(π-π,π-烷基,π-阳离子或阴离子,π-西格玛和π-酰胺)的存在在几种构象型中竞争HB相互作用,导致BE降低。然而,所有其他酚酸既不是位点选择性配体,也不是位点特异性配体,因此它们更倾向于同时存在于HSA的位点II和位点III(非Sudlow结合位点)。我们证实,除了几个疏水相互作用外,HSA中的所有DPA和氨基酸部分都充当HB供体和受体位点。我们进一步确定,所有DPA在结合位点I(华法林结合位点)中的亲和力最低,而位点II的亚结构域IIIA是最优选的位点,在所有亚结构域中能量上最有利。
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引用次数: 0
Zinc porphyrin covalent organic nanodisks synthesized from covalent organic frameworks and their photocatalytic antibacterial activity 共价有机骨架合成锌卟啉共价有机纳米盘及其光催化抗菌活性
Q3 Materials Science Pub Date : 2023-07-01 DOI: 10.1016/j.jciso.2023.100083
Xinxi Li , Zheming Su , Mamoru Fujitsuka , Yasuko Osakada

The development of antibacterial photocatalytic nanomaterials is important. Here, we prepared Zn-porphyrin nanodisks by exfoliation of covalent organic frameworks (COFs). We exfoliated COFs with free-base porphyrins by simple simultaneous coordination of Zn2+ and 4-ethylphyridine. The synthesized Zn-porphyrin nanodisks exhibited higher photocatalytic singlet oxygen production by visible light irradiation, and showed substantial light-irradiated antimicrobial activity against Escherichia coli.

抗菌光催化纳米材料的开发具有重要意义。在这里,我们通过共价有机框架(COFs)的剥离制备了锌卟啉纳米盘。我们通过Zn2+和4-乙基卟啉的简单同时配位,用游离碱卟啉剥离COFs。合成的锌卟啉纳米盘在可见光照射下表现出较高的光催化单线态氧产量,并对大肠杆菌表现出显著的光照射抗菌活性。
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引用次数: 0
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