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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
JCIS open 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
{"title":"High drug loading solid lipid nanoparticles, nanostructured lipid carriers and nanoemulsions for the dual drug delivery of the HIV drugs darunavir and ritonavir","authors":"Heba Elkateb ,&nbsp;Helen Cauldbeck ,&nbsp;Edyta Niezabitowska ,&nbsp;Cameron Hogarth ,&nbsp;Keith Arnold ,&nbsp;Steve Rannard ,&nbsp;Tom O. McDonald","doi":"10.1016/j.jciso.2023.100087","DOIUrl":"10.1016/j.jciso.2023.100087","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100087"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42459797","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: 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
JCIS open 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
{"title":"A contrast variation SANS and SAXS study of soil derived dissolved organic matter, and its interactions with hematite nanoparticles","authors":"Erika Andersson ,&nbsp;Viktoriia Meklesh ,&nbsp;Luigi Gentile ,&nbsp;Ralf Schweins ,&nbsp;Olga Matsarskaia ,&nbsp;Anders Tunlid ,&nbsp;Per Persson ,&nbsp;Ulf Olsson","doi":"10.1016/j.jciso.2023.100091","DOIUrl":"10.1016/j.jciso.2023.100091","url":null,"abstract":"<div><p>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 (<em>α</em>-Fe<sub>2</sub>O<sub>3</sub>) 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 D<sub>2</sub>O/H<sub>2</sub>O ratio of the solvent yielded a SANS intensity minimum at ca. 40 ​vol % D<sub>2</sub>O, 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 <em>ζ-</em>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 <em>ζ</em>-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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100091"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48222054","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
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
JCIS open Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100094
Saheli Sarkar, Subhro Mandal, Animesh Pramanik
{"title":"Competitor induced dissipation of carbon quantum dot based hierarchical vesicular self-assembly: A theranostic nanoplatform towards hypercholesterolemia","authors":"Saheli Sarkar,&nbsp;Subhro Mandal,&nbsp;Animesh Pramanik","doi":"10.1016/j.jciso.2023.100094","DOIUrl":"10.1016/j.jciso.2023.100094","url":null,"abstract":"<div><h3>Hypothesis</h3><p>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.</p></div><div><h3>Experiment</h3><p>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).</p></div><div><h3>Findings</h3><p>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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100094"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47605396","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
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
JCIS open 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
{"title":"Mucoadhesive cellulose Nanocrystal-chitosan nanocomposite for the delivery of hydrophobic compounds","authors":"Dae Sung Kim ,&nbsp;Fatemah Haji ,&nbsp;Joseph Jun ,&nbsp;Jiyoo Baek ,&nbsp;Lian Han ,&nbsp;Peter Wu ,&nbsp;Brian Dixon ,&nbsp;Kam C. Tam","doi":"10.1016/j.jciso.2023.100092","DOIUrl":"10.1016/j.jciso.2023.100092","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100092"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48895095","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
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
JCIS open Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100088
Andrea Zendrini , Jacopo Cardellini , Roberto Frigerio , Marianna Bertoni , Debora Berti , Paolo Bergese
{"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
JCIS open 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
{"title":"Polyvinylidenefluoride (PVDF)/surface functionalized-mordenite mixed matrix membrane for congo red dyes removal: Effect of types of organosilane","authors":"Khairul Umam ,&nbsp;Fuja Sagita ,&nbsp;Edi Pramono ,&nbsp;Mia Ledyastuti ,&nbsp;Grandprix T.M. Kadja ,&nbsp;Cynthia L. Radiman","doi":"10.1016/j.jciso.2023.100093","DOIUrl":"10.1016/j.jciso.2023.100093","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100093"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43255798","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
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
JCIS open Pub Date : 2023-10-01 DOI: 10.1016/j.jciso.2023.100090
Xia Wang , Wenming Hao , Niklas Hedin
{"title":"Colloidally dispersible activated carbons and yarn-like colloidal assemblies of hydrochar","authors":"Xia Wang ,&nbsp;Wenming Hao ,&nbsp;Niklas Hedin","doi":"10.1016/j.jciso.2023.100090","DOIUrl":"10.1016/j.jciso.2023.100090","url":null,"abstract":"<div><p>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 (KHCO<sub>3</sub>) at temperatures of 750–800 ​°C in N<sub>2</sub>. 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 N<sub>2</sub> before activation. The ACs had specific surface areas of up to 1800 ​m<sup>2</sup>/g, and CO<sub>2</sub> uptake levels of up to 7.1 ​mmol/g at 0 ​°C and 101 ​kPa.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"11 ","pages":"Article 100090"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45437349","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
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
JCIS open Pub Date : 2023-09-29 DOI: 10.1016/j.jciso.2023.100095
Mohit Kumar , Ayah R. Hilles , Samah Hamed Almurisi , Amit Bhatia , Syed Mahmood
{"title":"Micro and nano-carriers-based pulmonary drug delivery system: Their current updates, challenges, and limitations – A review","authors":"Mohit Kumar ,&nbsp;Ayah R. Hilles ,&nbsp;Samah Hamed Almurisi ,&nbsp;Amit Bhatia ,&nbsp;Syed Mahmood","doi":"10.1016/j.jciso.2023.100095","DOIUrl":"https://doi.org/10.1016/j.jciso.2023.100095","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"12 ","pages":"Article 100095"},"PeriodicalIF":0.0,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49698580","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: 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?
JCIS open 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
{"title":"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?","authors":"Rajagopalan Vaidyanathan,&nbsp;Sangeetha Murugan Sreedevi,&nbsp;Keerthiga Ravichandran,&nbsp;Seba Merin Vinod,&nbsp;Yogesh Hari Krishnan,&nbsp;Lalith Kumar Babu,&nbsp;Parimala Selvan Parthiban,&nbsp;Lavanya Basker,&nbsp;Tamizhdurai Perumal,&nbsp;Vasanthi Rajaraman,&nbsp;Gopalakrishnan Arumugam,&nbsp;Kumaran Rajendran,&nbsp;Vanjinathan Mahalingam","doi":"10.1016/j.jciso.2023.100096","DOIUrl":"https://doi.org/10.1016/j.jciso.2023.100096","url":null,"abstract":"<div><p>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 &gt; FA = CA &gt; VA &gt; 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.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"12 ","pages":"Article 100096"},"PeriodicalIF":0.0,"publicationDate":"2023-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49698578","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
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
JCIS open Pub Date : 2023-07-01 DOI: 10.1016/j.jciso.2023.100083
Xinxi Li , Zheming Su , Mamoru Fujitsuka , Yasuko Osakada
{"title":"Zinc porphyrin covalent organic nanodisks synthesized from covalent organic frameworks and their photocatalytic antibacterial activity","authors":"Xinxi Li ,&nbsp;Zheming Su ,&nbsp;Mamoru Fujitsuka ,&nbsp;Yasuko Osakada","doi":"10.1016/j.jciso.2023.100083","DOIUrl":"https://doi.org/10.1016/j.jciso.2023.100083","url":null,"abstract":"<div><p>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 Zn<sup>2+</sup> 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 <em>Escherichia coli</em>.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"10 ","pages":"Article 100083"},"PeriodicalIF":0.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49698800","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
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