ChemistryOpen最新文献

{"title":"Molecular Engineering L-Aspartate-Alpha-Decarboxylase to Enhance Catalytic Stability and Performance.","authors":"Zihan Liu, Yiheng Liu, Qixuan Jiang, Haijun Xu, Luo Liu","doi":"10.1002/open.202400236","DOIUrl":"https://doi.org/10.1002/open.202400236","url":null,"abstract":"<p><p>L-aspartate-alpha-decarboxylase (ADC) catalyzes the decarboxylation of L-aspartate to produce β-alanine, which is the decisive step in the biosynthesis of β-alanine. However, the low catalytic stability and efficiency of ADC limit its industrial applications. In this study, a variant of ADC from Bacillus subtilis were used as a starting point for engineering. After constructing a random mutagenesis library by error-prone PCR, followed by high-throughput screening,four substitutions (S7 N, K63 N, A99T, and K113R) were identified. By screening saturation mutagenesis libraries on these positions and computational analysis, two recombined variants N3(S7 N/K63 N/I88 M/A99E/K113R/I126*) and Y1(S7Y/K63 N/I88 M/A99E/K113R/I126*) with improved performance were obtained. Compared to the wild type, the catalytic efficiency and catalytic stability of the best two variants were enhanced up to 95 %(variant N3) and up to 89 %(variant Y1), respectively. In addition, Y1 exhibited 3.37 times improved half-life and 2-fold improved total turnover number. Hydrophilicity analysis and molecular dynamics (MD) simulation revealed that the increased hydrophilicity and steric hindrance of key amino acid residues would affect the catalytic activity and stability. The improved catalytic performance of the variants could be attributed to their enhanced binding capacity to the substrate within the active pocket and the alleviation of mechanism-based inactivation.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Anxiolytic Efficacy of Indirubin: In Vivo Approach Along with Receptor Binding Profiling and Molecular Interaction with GABAergic Pathways.","authors":"Ishrat Jahan Disha, Rubel Hasan, Shimul Bhuia, Siddique Akber Ansari, Irfan Aamer Ansari, Muhammad Torequl Islam","doi":"10.1002/open.202400290","DOIUrl":"https://doi.org/10.1002/open.202400290","url":null,"abstract":"<p><p>Anxiety is a natural response to stress, characterized by feelings of worry, fear, or unease. The current research was conducted to investigate the anxiolytic effect of indirubin (IND) in different behavioral paradigms in Swiss albino mice. To observe the animal's behavioural response to assess anxiolytic activity, different tests were performed, such as the open-field (square cross, grooming, and rearing), swing, dark-light, and hole cross tests. The experimental mice were administered IND (5 and 10 mg/kg, p.o.), where diazepam (DZP) and vehicle were used as positive and negative controls, respectively. In addition, a combination treatment (DZP+IND-10) was provided to the animals to determine the modulatory effect of IND on DZP. Molecular docking approach was also conducted to determine the binding energy of IND with the GABA_A receptor (α2 and α3 subunits) and pharmacokinetics were also estimated. The findings revealed that IND dose-dependently significantly (p<0.05) reduced the animal's movement exerting calming behavior like DZP. IND also demonstrated the highest docking score (-7.7 kcal/mol) against the α3 subunit, while DZP showed a lower docking value (-6.4 kcal/mol) than IND. The ADMET analysis revealed that IND has proper drug-likeness and pharmacokinetic characteristics. In conclusion, IND exerted anxiolytic effects through GABAergic Pathways.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Selective Electrochemical Conversion of CO₂ into Methane on Ag-Decorated Copper Microsphere.","authors":"Rabin Dahal, Rohit Srivastava, Bishnu Prasad Bastakoti","doi":"10.1002/open.202400173","DOIUrl":"https://doi.org/10.1002/open.202400173","url":null,"abstract":"<p><p>We synthesized the silver-decorated copper microsphere via the hydrothermal method followed by photoreduction of silver ions. Sub 100 nm Ag nanoparticles anchored on the surface of Cu microspheres enhance the electrochemical performance and the selectivity of the CO₂ reduction into CH₄. Incorporating Ag nanoparticles onto Cu lowers the charge transfer resistance, enhancing the catalyst's conductivity and active site and increasing the rate of CO₂ reduction. The faradaic efficiency of silver nanoparticles decorated copper microsphere for methane was 70.94 %, almost twice that of a copper microsphere (44 %). The electrochemical performance showed higher catalytic properties, stability, and faradaic efficiency of silver-decorated copper microspheres.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of Electrodialysis for Ammonium Removal From NH₄Cl-Doped Groundwater Samples Using the Response Surface Method.","authors":"Mohamed Hazra, Fatima Zahra Addar, Mustapha Tahaikt, Azzedine Elmidaoui, Mohamed Taky, Sakina Belhamidi","doi":"10.1002/open.202400163","DOIUrl":"https://doi.org/10.1002/open.202400163","url":null,"abstract":"<p><p>This study aims to optimize ammonium removal from NH₄Cl-enriched groundwater at different concentrations using an electrodialysis (ED) process. A customized design (CD) based on response surface methodology (RSM) was employed to develop predictive models and improve the performance of the demineralization system. Ion removal efficiency was evaluated in 32 unique experimental configurations, taking into account variations in three input parameters: voltage (A), initial ammonium concentration (B) and demineralization rate (C). These parameters were selected for their impact on two response variables: electric conductivity (Y₁) and final ammonium concentration (Y₂). An in-depth analysis of variance (ANOVA) was performed to examine the variables and their interactions. The results indicated that Y₁ was significantly influenced by C, while Y₂ was influenced by B. In addition, the predictive models demonstrated strong correlations, with a coefficient of determination (R²) greater than 0.88 for both response variables. The RSM approach applied to optimize the parameters studied identified the following optimum values: 14.17 V for A, 1 mg/L for B and 70 % for C, giving Y₁ of 215.377 μS/cm and Y₂ of 0.279 mg/L.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Novel BiOBr/CAU-17 Composite with Enhanced Photo-Catalytic Performance for Dye Degradation and Removal of Tetracycline Antibiotic Under Visible Light.","authors":"Mansoor Akhtar, Shifa Ullah Khan, Ghulam Mustafa, Muhammad Ahmad, Tansir Ahamad","doi":"10.1002/open.202400195","DOIUrl":"https://doi.org/10.1002/open.202400195","url":null,"abstract":"<p><p>In order to improve the low specific surface area and high recombinant light generation carriers of BiOBr, loading BiOBr onto suitable Metal Organic Frameworks (MOFs) is an effective strategy to unleash its efficient visible light response and intrinsic catalytic activity. In this study, using classic MOF CAU-17 as a precursor, using a straightforward co-precipitation technique, four BiOBr/CAU-17 composites with distinct MOF contents values BCAU-1, BCAU-2, BC, AU-3, and BCAU-4 were created, and their photo-catalytic characteristics were examined. The BCAU-2 composite exhibited much higher photo-catalytic degradation efficiency for Rhodamine B (RhB) and Tetracycline (TC) than the pristine materials, counter compositions, and early reported materials. XRD, SEM, TEM, XPS, and EDX results revealed the strong synergistic photo-catalytic effect of BiOBr and CAU-17. The photocatalytic degradation of TC was significantly enhanced by the BiOBr bimetal modification, with the 2 wt.% BiOBr/CAU-17 nanocomposite achieving an 87.2 % degradation of TC and 82 % Total Organic Carbon (TOC) removal within 60 min. The high photo-degradation efficiency of BCAU-2 composite should be attributed to the efficient transfer of photo-generated carriers at interfaces and the synergistic effect between BiOBr/CAU-17. Furthermore, the experiments on the capture of the active species proved that the main active free radicals involved in the degradation of RhB and TC are attributed to the photo-induced holes h⁺ and ⋅ O₂ ^- under visible light. The catalyst's efficacy is corroborated by the outcomes of photoluminescence spectroscopy and photo current response. This study offers a new understanding for the design of green synthesis schemes for photo-catalytic dye degradation and removal of certain antibiotics from the aquatic environment.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural Variety in Transition Metal Complexes of Tripodal Ligands Containing Mixed Quinolyl and Pyridyl Donors.","authors":"Bronte Carr, Timothy D Christopher, Tilo Söhnel, Lawrence R Gahan, Cassandra L Fleming, Allan G Blackman","doi":"10.1002/open.202400304","DOIUrl":"https://doi.org/10.1002/open.202400304","url":null,"abstract":"<p><p>The syntheses of the tripodal tetraamine ligands 2-(pyridin-2-yl)-N,N-bis(quinolin-2-ylmethyl)ethan-1-amine (DQPEA), N-(pyridin-2-ylmethyl)-2-(quinolin-2-yl)-N-(2-(quinolin-2-yl)ethyl)ethan-1-amine (DQEPMA), 2-(pyridin-2-yl)-N,N-bis(2-(quinolin-2-yl)ethyl)ethan-1-amine (DQEPEA), N,N-bis(pyridin-2-ylmethyl)-2-(quinolin-2-yl)ethan-1-amine (QEDPMA), and 2-(pyridin-2-yl)-N-(2-(pyridin-2-yl)ethyl)-N-(2-(quinolin-2-yl)ethyl)ethan-1-amine (QEDPEA) containing mixed quinolyl and pyridyl moieties are reported, with 2-vinylquinoline being used to attach quinolylethyl arms to the aliphatic N atom. X-ray crystal structures of [(Mn(DQPEA))₂O₂](ClO₄)₂ ⋅ (CH₃CN)₂, [Cu(DQPEA)NCCH₃](ClO₄)₂, [Zn(DQPEA)NCCH₃](ClO₄)₂, [Pd(DQEPEA)Cl]Cl ⋅ 11H₂O are detailed, with four, five, and six-coordination observed. In addition, the dimeric complex [(DPEA)Co(μ-OH)₃Co(DPEA)](ClO₄)₃ ⋅ 0.5H₂O ⋅ MeCN containing the tridentate DPEA ligand formed by N-dealkylation of QEDPEA is reported. Calculations suggest that the very short Co…Co distance of 2.5946(6) Å in this complex is unlikely to be due to a Co-Co bond.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"sesA: A Program for the Analytic Computation of Solvent-Excluded Surface Areas.","authors":"Lincong Wang","doi":"10.1002/open.202400172","DOIUrl":"https://doi.org/10.1002/open.202400172","url":null,"abstract":"<p><p>The surface area of a molecule, an inherent geometric property of its structure, plays important roles in its solvation and functioning. Here we present an accurate and robust program, sesA, for the analytic computation of solvent-excluded surface (SES) areas. The accuracy and robustness are achieved through the analytic computations of all the solvent-accessible surface (SAS) regions for a surface atom and probe-probe intersections. The detailed comparisons of the areas for a large set of protein structures by sesA and msms, a de-facto standard for analytic SAS and SES computations, confirm sesA's accuracy to a good extent and in the same time reveal significant differences between them. The unprecedented accuracy and robustness of sesA make it possible to analyze in great detail the surface areas of any molecules in general and biomolecules in particular.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142496043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Functionalized Nanomaterials In Pancreatic Cancer Theranostics And Molecular Imaging.","authors":"Yoghalakshmi Nagarajan, Natarajan Chandrasekaran, Venkatachalam Deepa Parvathi","doi":"10.1002/open.202400232","DOIUrl":"https://doi.org/10.1002/open.202400232","url":null,"abstract":"<p><p>Pancreatic cancer (PC) is one of the most fatal malignancies in the world. This lethality persists due to lack of effective and efficient treatment strategies. Pancreatic ductal adenocarcinoma (PDAC) is an aggressive epithelial malignancy which has a high incidence rate and contributes to overall cancer fatalities. As of 2022, pancreatic cancer contributes to about 3 % of all cancers globally. Over the years, research has characterised germline predisposition, the origin cell, precursor lesions, genetic alterations, structural alterations, transcriptional changes, tumour heterogeneity, metastatic progression, and the tumour microenvironment, which has improved the understanding of PDAC carcinogenesis. By using molecular-based target therapies, these fundamental advancements support primary prevention, screening, early detection, and treatment. The focus of this review is the use of targeted nanoparticles as an alternative to conventional pancreatic cancer treatment due to the various side effects of the latter. The principles of nanoparticle based cancer therapy is efficient targeting of tumour cells via enhanced permeability and retention (EPR) effects and decrease the chemotherapy side effects due to their non-specificity. To increase the efficiency of existing therapies and modify target nanoparticles, several molecular markers of pancreatic cancer cells have been identified. Thus pancreatic cancer cells can be detected using appropriately functionalized nanoparticles with specific signalling molecules. Once cancer has been identified, these nanoparticles can kill the tumour by inducing hyperthermia, medication delivery, immunotherapy or gene therapy. As potent co-delivery methods for adjuvants and tumor-associated antigens; nanoparticles (NPs) have demonstrated significant promise as delivery vehicles in cancer therapy. This ensures the precise internalization of the functionalized nanoparticle and thus also activates the immune system effectively against tumor cells. This review also discusses the immunological factors behind the uptake of functionalized nanoparticles in cancer therapies. Theranostics, which combine imaging and therapeutic chemicals in a single nanocarrier, are the next generation of medicines. Pancreatic cancer treatment may be revolutionised by the development of a tailored nanocarrier with diagnostic, therapeutic, and imaging capabilities. It is extremely difficult to incorporate various therapeutic modalities into a single nanocarrier without compromising the individual functionalities. Surface modification of nanocarriers with antibodies or proteins will enable to attain multifunctionality which increases the efficiency of pancreatic cancer therapy.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV₃Sb₅ Kagome Compound: Ab initio Approach.","authors":"Prianka Mondal, Md Raihan Islam, Mst Shamima Khanom, Farid Ahmed","doi":"10.1002/open.202400291","DOIUrl":"https://doi.org/10.1002/open.202400291","url":null,"abstract":"<p><p>We studied the RbV₃Sb₅ kagome compound's structural, mechanical, thermal, and optoelectronic properties. Mulliken and Hirshfeld population analysis found ionic and covalent connections in RbV₃Sb₅. The Born stability criterion shows that pure RbV₃Sb₅ is mechanically stable. The precise measurement of 3.96 indicates that our sample has higher machinability at 20 GPa. Low anticipated hardness of RbV₃Sb₅ suggests it can be used as a soft solid lubricant. Hardness ratings rise with pressure, however there are exceptions. Pressure causes large nonmonotonic changes in RbV₃Sb₅'s anisotropic characteristics. A comparable 20 GPa Zener anisotropic value, RbV₃Sb₅ has the highest. The structure's projected Debye temperature at 0 GPa is 284.39 K, indicating softness. Dispersion curves with negative frequencies suggest ground state structural dynamical instability. The structure has no negative-energy phonon branches under 10 GPa stress. From band structure and density of state analysis, the structure behaves metallically under hydrostatic pressure. Also, the structure has maximal ultra-violet conductivity and absorption. The absorption coefficient, conductivity, and loss function plots show uniform patterns at all pressures. As pressure rises, these graphs' peaks blue shift.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biosensor Based on the Immobilization of Laccase on β-Cyclodextrin Membrane for the Evaluation of Antioxidant Capacity in Real Samples.","authors":"Jorge Juárez-Gómez, Omar Alejandro Báez-Melga, Dafne Sarahia Guzmán-Hernández","doi":"10.1002/open.202400228","DOIUrl":"https://doi.org/10.1002/open.202400228","url":null,"abstract":"<p><p>The optimization of a new amperometric biosensor for evaluating antioxidant capacity in real samples is reported. The biosensor is based on the immobilization of Laccase from Trametes versicolor on an electropolymerized β-cyclodextrin polymeric membrane on a glassy carbon electrode. The process of electropolymerization, which was successful even in the presence of the enzyme, was a key step in biosensor synthesis. Variables such as pH, temperature, and enzyme concentration were optimized using a factorial design with two levels for each factor. Different electrodes were constructed and tested using caffeic acid as a standard. The best biosensor is synthesized at pH 3.0 with 6 mg/mL of enzyme and 30 °C. The biosensor presented a response time of ≤30 seconds and good stability in its amperometric response. The biosensor was used to evaluate the antioxidant capacity of real samples. Infusions of green, black, red, and white tea were assessed. The biosensor showed excellent stability and good performance regarding response time, stability, and easy fabrication. The proposed biosensor is a good option for evaluating antioxidant capacity in real samples without sample pretreatment. It combines a simple fabrication methodology and a minimal extraction process for rapid and reliable phenolic content determination in real samples.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}