ACS Omega最新文献

STEM in Bloom: Through the Garden of Inclusion.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-21 DOI: 10.1021/acsomega.4c10401

Adiba

引用次数: 0

Deciphering the Topology of Sitagliptin Using an Integrated Approach.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c09930

Renny Mathew, Brijith Thomas

{"title":"Deciphering the Topology of Sitagliptin Using an Integrated Approach.","authors":"Renny Mathew, Brijith Thomas","doi":"10.1021/acsomega.4c09930","DOIUrl":"https://doi.org/10.1021/acsomega.4c09930","url":null,"abstract":"Determining the structure of sitagliptin is crucial for ensuring its effectiveness and safety as a DPP-4 inhibitor used to treat type 2 diabetes. Accurate structure determination is vital for both drug development and maintaining quality control in manufacturing. This study integrates the advanced techniques of solid-state nuclear magnetic resonance (NMR) spectroscopy, three-dimensional (3D) electron diffraction, and density functional theory (DFT) calculations to investigate the structural intricacies of sitagliptin. Solid-state NMR provides detailed information on the molecular environment, revealing insights into the atomic-level structure. The DFT calculations complement these experimental findings by offering theoretical insights into the electronic structure and helping validate the NMR data. Dynamic nuclear polarization has recently emerged as a cornerstone approach to enhance the sensitivity of solid-state NMR spectroscopy under magic angle spinning (MAS), opening unprecedented analytical opportunities. In this work, we incorporated the latest state-of-the art dynamic nuclear polarization NMR into 3D ED NMR crystallography. The findings from this study have important implications for the pharmaceutical industry, particularly in enhancing the precision of drug development and ensuring the high quality of diabetes treatments. Overall, this combined methodological approach not only advances the structural characterization of sitagliptin but also sets a precedent for analyzing other pharmaceutical compounds of similar complexity.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"2289-2295"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755177/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bis(diiminate)-Supported Bimetallic Complexes: Tri-Coordinated Zinc for Nitrile and Carbodiimide Hydroboration.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c08068

Darakshan Parveen, Rahul Kumar Yadav, Felipe Fantuzzi, Dipak Kumar Roy

引用次数: 0

Efficient Phytoremediation of Methyl Red and Methylene Blue Dyes from Aqueous Solutions by Juncus effusus.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c07468

Oya Aydın Urucu, Benedetta Garosi, Rabi A Musah

{"title":"Efficient Phytoremediation of Methyl Red and Methylene Blue Dyes from Aqueous Solutions by Juncus effusus.","authors":"Oya Aydın Urucu, Benedetta Garosi, Rabi A Musah","doi":"10.1021/acsomega.4c07468","DOIUrl":"https://doi.org/10.1021/acsomega.4c07468","url":null,"abstract":"The contamination of water with dyes stemming from the discharge of industrial waste poses significant environmental risks and health concerns. In this study, the phytoremediation potential of the wetland plant Juncus effusus was investigated (as a function of plant biomass, pH, contact time, and initial dye concentration) for the removal of methylene blue and methyl red dyes from wastewater. The experimental adsorption capacities under the optimum conditions were found to be 1.421 and 1.038 mg g-1 plant wet weight for methylene blue and methyl red, respectively. Pseudo-first-order and pseudo-second-order models were employed to determine the kinetics of the phytoremediation adsorption process. The pseudo-second-order model was found to be the most suitable for both methylene blue and methyl red. The results were found to conform to the Freundlich equilibrium isotherm, with a correlation of R 2 ≥ 0.99 for removal of both dyes. Confirmation of dye uptake by the plant was determined by using Fourier transform infrared spectroscopy (FTIR). Additionally, direct analysis in real time-high-resolution mass spectrometry (DART-HRMS) analysis of plant roots is reported here for the first time as a means to investigate dye degradation by plant roots.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"1943-1953"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755181/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044879","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced Corneal Repair with Hyaluronic Acid/Proanthocyanidins Nanoparticles.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c09159

Yalu Liu, Xing Ge, Xiaochen Wu, Lina Guan

{"title":"Enhanced Corneal Repair with Hyaluronic Acid/Proanthocyanidins Nanoparticles.","authors":"Yalu Liu, Xing Ge, Xiaochen Wu, Lina Guan","doi":"10.1021/acsomega.4c09159","DOIUrl":"https://doi.org/10.1021/acsomega.4c09159","url":null,"abstract":"This study investigates the therapeutic potential of hyaluronic acid/proanthocyanidin (HA/PAC) nanoparticles in treating alkali-induced corneal burns. Alkali burns are common ocular emergencies that can lead to severe vision impairment if not promptly and properly treated. The low water solubility of proanthocyanidins (PACs), which are potent antioxidant and anti-inflammatory agents, limits their bioavailability and therapeutic efficacy. To overcome this, hyaluronic acid (HA) was utilized as a carrier to form HA/PAC nanoparticles, enhancing PAC's solubility and bioavailability. The HA/PAC nanoparticles were characterized for morphology, granulometric distribution, hemolysis, and cytotoxicity, demonstrating high blood compatibility and noncytotoxicity. The in vitro antioxidant and anti-inflammatory capacities of HA/PAC were evaluated, showing enhanced activity compared to PAC alone. In vivo studies on C57 mice confirmed the accelerated healing of corneal injuries and reduced corneal opacity with HA/PAC treatment. Histopathological analysis and cytokine quantification further supported the anti-inflammatory and proregenerative effects of HA/PAC, suggesting its potential as an effective treatment for corneal alkali burns.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"2222-2230"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755175/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Identifying Natural Products as Feline Coronavirus M^pro Inhibitors by Structural-Based Virtual Screening and Enzyme-Based Assays.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c08601

Zunyun Jiang, Lianhua Piao, Changyi Ren, Weihua Zhang, Yingguang Zhu, Ren Kong

{"title":"Identifying Natural Products as Feline Coronavirus Mpro Inhibitors by Structural-Based Virtual Screening and Enzyme-Based Assays.","authors":"Zunyun Jiang, Lianhua Piao, Changyi Ren, Weihua Zhang, Yingguang Zhu, Ren Kong","doi":"10.1021/acsomega.4c08601","DOIUrl":"https://doi.org/10.1021/acsomega.4c08601","url":null,"abstract":"The main protease (Mpro) is a pivotal target in the life cycle of feline coronavirus (FCoV), which causes a high mortality feline disease, feline infectious peritonitis (FIP). Virtual screening was performed against the feline coronavirus Mpro to find active compounds with low toxicity from a library of natural products. Eighty-six compounds were selected by using the rank of docking score and binding pose analysis. In the enzyme-based assay, 12 compounds showed a more than 40% inhibitory effect on Mpro at a concentration of 200 μmol/L. The IC50 values of theaflavin 3,3'-digallate (25.0 μmol/L), sennoside C (25.2 μmol/L), pinocembrin-galloyl-HHDP-G (33.3 μmol/L), and thonningianin A (50.6 μmol/L) were determined. In addition, curcuminoids (51.7-64.3% under 200 μmol/L) and flavonoids (41.3-60.3% under 200 μmol/L) also exhibited certain inhibitory effects on Mpro. Molecular dynamics simulations and binding free energy calculations were employed to reveal the atomic details of the binding of these compounds with Mpro. The results showed that most of the compounds formed significant interactions with key residues on the catalytic site, such as His-41, Cys-144, and Glu-165. These compounds could serve as a starting point to develop FCoV Mpro inhibitors with high potency.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"2092-2101"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755153/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Imine Synthesis by Engineered d-Amino Acid Oxidase from Porcine Kidney.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c09160

Wiyada Khangkhachit, Seiya Shirai, Genji Iwasaki, Yasuhisa Asano

{"title":"Imine Synthesis by Engineered d-Amino Acid Oxidase from Porcine Kidney.","authors":"Wiyada Khangkhachit, Seiya Shirai, Genji Iwasaki, Yasuhisa Asano","doi":"10.1021/acsomega.4c09160","DOIUrl":"https://doi.org/10.1021/acsomega.4c09160","url":null,"abstract":"Various symmetric and asymmetric imines were synthesized using the novel amine oxidase, obtained as variants of d-amino acid oxidase (pkDAO) from porcine kidney (Y228L/R283G) and (I230A/R283G). Active primary imines produced as intermediates in the oxidation of methylbenzylamine (MBA) derivatives were trapped by aliphatic, aromatic amines and diamines as nucleophiles forming new imines. (R)-Fluoro-MBA was the best substrate for symmetric imine synthesis, providing almost stoichiometric conversion (100 mM) and achieving nearly 100% yield. Several (R)-MBA derivatives were used as substrates, and the corresponding symmetric and asymmetric imines were synthesized. The turnover number of N-benzylidenebenzylamine synthesis from benzylamine was calculated to be 1.61 × 105 (number of moles of reactant consumed per mole of catalyst/h), which is more than 103 higher than metal-, photo-, and organo-catalysts reported so far. The diastereomers of bis(1-phenylethyl)amine, the reduced products of (R)-MBA, were identified as a mixture of 84.9% (R,R)-bis(1-phenylethyl)amine and 15.1% (R,S)-bis(1-phenylethyl)amine to consider the reaction mechanism.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"2212-2221"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755151/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Zinc Doped Akermanite: A Promising Biomaterial for Orthopedic Application with Enhanced Bioactivity, Mechanical Strength, and Bacterial Study.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c05482

Shobana Kothandam, Selvatharani V, Naveensubramaniam Vijayakumar, Raveena Ann Alex, Jayanthi Abraham, Selvarasu Maheshwaran, Sasikumar Swamiappan

{"title":"Zinc Doped Akermanite: A Promising Biomaterial for Orthopedic Application with Enhanced Bioactivity, Mechanical Strength, and Bacterial Study.","authors":"Shobana Kothandam, Selvatharani V, Naveensubramaniam Vijayakumar, Raveena Ann Alex, Jayanthi Abraham, Selvarasu Maheshwaran, Sasikumar Swamiappan","doi":"10.1021/acsomega.4c05482","DOIUrl":"https://doi.org/10.1021/acsomega.4c05482","url":null,"abstract":"Incorporating zinc into biocompatible materials has been identified as a potential strategy for promoting bone regeneration and osteogenic activity during hard tissue regeneration. This work aimed to investigate the impact of zinc doping on the structure of akermanite, which was synthesized using the sol-gel combustion method, with the goal of improving the biological response. Powder XRD and FT-IR analysis confirmed the phase purity and the respective functional groups associated with Zn-doped akermanite. Further XPS analysis confirmed the presence of zinc with the respective binding energies in the akermanite matrix. According to the results obtained from the analysis, the apatite-forming ability of Zn-doped akermanite demonstrated enhanced apatite deposition on the surface of the pellet after 9 days of immersion in the SBF medium. The measured mechanical parameters, including compressive strength (140-189 MPa) and Young's modulus (2505-3599 MPa), fall within the range of human cortical bone. Antimicrobial results showed an improved inhibition rate of the doped ceramics compared to pure akermanite with an inhibition percentage of 87% even at lower concentrations. The hemocompatibility of the materials showed hemolysis of human blood cells within the acceptable range without exhibiting toxicity. Cytotoxicity results demonstrate the biocompatibility of the materials with the MG-63 cell line. Based on the results, akermanite doped with zinc at optimal concentrations was found to be compatible and nontoxic promoting it as a potential alternative for bone regeneration in orthopedic applications.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"1911-1926"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755182/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phage Display-Mediated Immuno-Multiplex Quantitative PCR for the Simultaneous Quantification of IFN-γ and IL-6.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c09624

Zhou Hu, Shen Li, Hanyi Chen, Zhuoying Yu, Wenjuan Wang, Xiaotian Zhang, Mengyuan Yu, Jianxun Wang

{"title":"Phage Display-Mediated Immuno-Multiplex Quantitative PCR for the Simultaneous Quantification of IFN-γ and IL-6.","authors":"Zhou Hu, Shen Li, Hanyi Chen, Zhuoying Yu, Wenjuan Wang, Xiaotian Zhang, Mengyuan Yu, Jianxun Wang","doi":"10.1021/acsomega.4c09624","DOIUrl":"https://doi.org/10.1021/acsomega.4c09624","url":null,"abstract":"In phage display technology, exogenous DNA is inserted into the phage genome, which generates a fusion protein with the phage coat protein, facilitates expression and promotes biological activity. This approach is primarily used to screen antibody libraries owing to its high library capacity and fast technical cycle; additionally, various types of genetically altered antibodies can be easily produced. In this study, we fused the pIII structural protein of the M13K07 phage with a scFv created by connecting the VH and VL domains of an anti-IFN-γ antibody. Western blotting and phage immunoprecipitation demonstrated that the recombinant phage can specifically bind to IFN-γ. After determining the amplification efficiency of the recombinant phage, we developed a PD-IPCR-based test for the cytokine IFN-γ. The method's linear range, detection limit, blank spiking recoveries, and stability were ascertained via a standard curve; the ability of PD-IPCR to target IFN-γ was compared with that of traditional ELISA, and the results of the two assays were consistent. Once the feasibility of using PD-IPCR to target individual cytokines was verified, we established a dual PD-IPCR quantitative assay based on a Taqman probe for IFN-γ and IL-6 in the same system, demonstrating the feasibility of the phage display technology constructed herein for multiple cytokine detection.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"2260-2268"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755140/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Deep Drug-Target Binding Affinity Prediction Base on Multiple Feature Extraction and Fusion.

IF 3.7 3区化学

ACS Omega Pub Date : 2025-01-10 eCollection Date: 2025-01-21 DOI: 10.1021/acsomega.4c08048

Zepeng Li, Yuni Zeng, Mingfeng Jiang, Bo Wei

{"title":"Deep Drug-Target Binding Affinity Prediction Base on Multiple Feature Extraction and Fusion.","authors":"Zepeng Li, Yuni Zeng, Mingfeng Jiang, Bo Wei","doi":"10.1021/acsomega.4c08048","DOIUrl":"https://doi.org/10.1021/acsomega.4c08048","url":null,"abstract":"Accurate drug-target binding affinity (DTA) prediction is crucial in drug discovery. Recently, deep learning methods for DTA prediction have made significant progress. However, there are still two challenges: (1) recent models always ignore the correlations in drug and target data in the drug/target representation process and (2) the interaction learning of drug-target pairs always is by simple concatenation, which is insufficient to explore their fusion. To overcome these challenges, we propose an end-to-end sequence-based model called BTDHDTA. In the feature extraction process, the bidirectional gated recurrent unit (GRU), transformer encoder, and dilated convolution are employed to extract global, local, and their correlation patterns of drug and target input. Additionally, a module combining convolutional neural networks with a Highway connection is introduced to fuse drug and protein deep features. We evaluate the performance of BTDHDTA on three benchmark data sets (Davis, KIBA, and Metz), demonstrating its superiority over several current state-of-the-art methods in key metrics such as Mean Squared Error (MSE), Concordance Index (CI), and Regression toward the mean (R m 2). The results indicate that our method achieves a better performance in DTA prediction. In the case study, we use the BTDHDTA model to predict the binding affinities between 3137 FDA-approved drugs and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication-related proteins, validating the model's effectiveness in practical scenarios.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 2","pages":"2020-2032"},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11755178/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0