Results in Chemistry最新文献

Probing the role of zinc ion in metallo-β-lactamase inhibitor binding by using multiple molecular dynamics simulations

IF 2.5

Results in Chemistry Pub Date : 2025-03-05 DOI: 10.1016/j.rechem.2025.102171

Guodong Zheng , Wuxia Liu , Yining Kang , Bing Xu , Xiaoou Qiu , Tingting Du , Shenqian Xu , Ruohua Chen , Hui Cheng , Chen Cai

{"title":"Probing the role of zinc ion in metallo-β-lactamase inhibitor binding by using multiple molecular dynamics simulations","authors":"Guodong Zheng , Wuxia Liu , Yining Kang , Bing Xu , Xiaoou Qiu , Tingting Du , Shenqian Xu , Ruohua Chen , Hui Cheng , Chen Cai","doi":"10.1016/j.rechem.2025.102171","DOIUrl":"10.1016/j.rechem.2025.102171","url":null,"abstract":"<div><div>The hydrolysis of the β-lactam ring of antibiotics mediated by Verona Integrin-encoded metallo-β-lactamase 2 (VIM-2) in the presence of two zinc ions (Zn1 and Zn2) leads to significant resistance toward β-lactam antibiotics. Here, multiple molecular dynamics (MD) simulations were performed on two systems, including VIM-2 with two Zn1 and Zn2 ions and a single Zn1 ion, to unravel the molecular mechanism of conformational changes of VIM-2 induced by the removal of Zn2 ion and the role of Zn2 in the binding of the VIM-2 inhibitor (ANT431). The results suggest that the binding of two zinc ions stabilizes the two flexible L3 and L10 loops constituting the binding site for ANT431, whereas in the presence of a single Zn1 ion, the L3 and L10 loops exhibit an enhanced conformational flexibility. Further structural analyses reveal that the binding of two zinc ions maintains a closed conformation of ANT431 binding site, while the ANT431 binding site mainly exists as an open conformation without the Zn2 ion. Consistently, ANT431 remains stable in the active site of VIM-2 in the presence of two zinc ions, while it escapes from the active site in the presence of a single Zn1 ion. We anticipate that our results may offer useful dynamical information pertaining to conformational changes of VIM-2 for the design of potent and selective inhibitors to alleviate drug resistance of VIM-2 toward antibiotics.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102171"},"PeriodicalIF":2.5,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143580716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Targeting mitochondrial ATP production of glioblastoma using sulfonamide and amide analogs of amantadine and memantine as metabolic inhibitors

IF 2.5

Results in Chemistry Pub Date : 2025-03-04 DOI: 10.1016/j.rechem.2025.102170

John E. Philo, Zachary C. Brandeburg, Tasfia R. Hasin, Ian J. Costello, Robert J. Sheaff, Angus A. Lamar

{"title":"Targeting mitochondrial ATP production of glioblastoma using sulfonamide and amide analogs of amantadine and memantine as metabolic inhibitors","authors":"John E. Philo, Zachary C. Brandeburg, Tasfia R. Hasin, Ian J. Costello, Robert J. Sheaff, Angus A. Lamar","doi":"10.1016/j.rechem.2025.102170","DOIUrl":"10.1016/j.rechem.2025.102170","url":null,"abstract":"<div><div>A library of 67 analogs of amantadine and memantine has been synthesized and screened for activity against 4 mammalian cell lines, including U-87 (glioblastoma). The library was screened using both a traditional cytotoxicity assay and a rapid assay to detect activity as metabolic inhibitors of ATP production. Two protocols were employed to identify activity targeting mitochondrial ATP (TCA cell cycle) production. In Protocol A (DMEM media + 2-DG), 16 compounds were identified as strong hits against U-87 cells at 50 μM. Using Protocol B (L-15 media), 10 compounds were identified as strong hits at 12.5 μM against U-87 cells. Several compounds were identified as hits toward U-87 cells using the rapid assay that were not identified using the traditional cytotoxicity assay. The IC<sub>50</sub> values of the hits against U-87 cells were determined against U-87 and non-cancerous HDF cells. The investigation has resulted in the identification of several compounds with the predicted ability to cross the blood-brain barrier that display high potency (0.82 μM for compound <strong>20</strong>) and selectivity (selectivity index value ≥7 for compound <strong>24</strong>) toward U-87 cells.</div><div>2009 Elsevier Ltd. All rights reserved.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102170"},"PeriodicalIF":2.5,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143563091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Characterization of Zn-doped CuSCN Nano-powders synthesized via an in situ method for enhanced optical and structural properties

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102140

Enas Abdullah Al-Mahdi , A.M. Abdulwahab , Adnan Alnehia , Ahmed AL-Osta , Abdel-Baset Al-Odayni

{"title":"Characterization of Zn-doped CuSCN Nano-powders synthesized via an in situ method for enhanced optical and structural properties","authors":"Enas Abdullah Al-Mahdi , A.M. Abdulwahab , Adnan Alnehia , Ahmed AL-Osta , Abdel-Baset Al-Odayni","doi":"10.1016/j.rechem.2025.102140","DOIUrl":"10.1016/j.rechem.2025.102140","url":null,"abstract":"<div><div>This study investigates the influence of zinc doping on the physical properties of copper thiocyanate (CuSCN) nanopowders synthesized using an in situ method. Pure and zinc-doped CuSCN nanopowders were synthesized and characterized through a multi-technique approach, including scanning electron microscopy (SEM), UV–visible spectrophotometry, X-ray diffraction (XRD), electrical measurements, and antibacterial assays. XRD analysis confirmed the rhombohedral structure of all samples, with a slight increase in crystallite size observed in zinc-doped samples (1 % to 7 %) from 39.46 nm to 41.84 nm. The synthesized nanopowders exhibited antibacterial activity against both <em>P. aeruginosa</em> and <em>S. aureus</em>. Optical characterization revealed a decrease in both direct and indirect optical band gap energies with increasing zinc content. Furthermore, Zn doping resulted in an enhancement in the dc electrical conductivity of CuSCN. These findings suggest that zinc doping can improve the optoelectronic properties of CuSCN, making it a promising candidate for applications such as hole transport layers (HTLs) in solar cell devices.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102140"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of the anodic potential applied in the electrochemical synthesis of magnetite-chitosan nanoparticles on their physicochemical characteristics

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102143

Ana Yareli Flores-Ramírez , Martina Alejandra Chacón-López , René Antaño-López , Alejandra Álvarez-López , Efigenia Montalvo-González , Alejandro Pérez-Larios , Rosa Isela Ortiz-Basurto , Aarón Rodríguez-López , Ulises Miguel López-García

{"title":"Effect of the anodic potential applied in the electrochemical synthesis of magnetite-chitosan nanoparticles on their physicochemical characteristics","authors":"Ana Yareli Flores-Ramírez , Martina Alejandra Chacón-López , René Antaño-López , Alejandra Álvarez-López , Efigenia Montalvo-González , Alejandro Pérez-Larios , Rosa Isela Ortiz-Basurto , Aarón Rodríguez-López , Ulises Miguel López-García","doi":"10.1016/j.rechem.2025.102143","DOIUrl":"10.1016/j.rechem.2025.102143","url":null,"abstract":"<div><div>Magnetite nanoparticles (MNp) have demonstrated applications in different areas due to their properties, such as magnetism, adsorption, biocompatibility, low toxicity, and antimicrobial activity, which mainly depend on the synthesis methods. However, current methods have some drawbacks, such as the presence of maghemite, the oxidation process and the poor control of particle size and distribution. Therefore, the synthesis by electrochemical methods of MNp is proposed, applying three different anodic potentials (0.8, 0.3 and − 0.2 V vs. Hg|Hg<sub>2</sub>Cl<sub>2</sub>) and its surface modification with chitosan (CS). In addition, in order to identify the effect of the anodic potentials in obtaining MNp and MNp modified with chitosan (MNp-CS), the characterization of these magnetic materials by physicochemical methods was carried out, through which it was demonstrated the obtaining of MNp and MNp-CS by field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) and UV–vis spectrophptometry, in addition, it was observed that the MNp-CS synthesized at the anodic potentials of 0. 8 V and 0.3 V vs. Hg|Hg<sub>2</sub>Cl<sub>2</sub> show higher colloidal stability, pore volume, specific surface area and magnetic properties, which could contribute to their efficiency to adsorb metal ions, dyes, and microorganisms.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102143"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cytotoxic effects of Methoxy-substituted Chalcones on glioblastoma stem cells: Computational target prediction and therapeutic insights

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102122

Eduardo A. Veliz , Athina Yoham , Anastasiya Drandarov , Esther L. Abadi , Emanuella M. Brito , Maria Moreno Hollweg , Venkatesh Shanbhag , Roger M. Leblanc , Steven Vanni , Regina M. Graham

{"title":"Cytotoxic effects of Methoxy-substituted Chalcones on glioblastoma stem cells: Computational target prediction and therapeutic insights","authors":"Eduardo A. Veliz , Athina Yoham , Anastasiya Drandarov , Esther L. Abadi , Emanuella M. Brito , Maria Moreno Hollweg , Venkatesh Shanbhag , Roger M. Leblanc , Steven Vanni , Regina M. Graham","doi":"10.1016/j.rechem.2025.102122","DOIUrl":"10.1016/j.rechem.2025.102122","url":null,"abstract":"<div><div>The prognosis for patients diagnosed with glioblastoma remains dismal with an average survival of about 15 months. Recently, it has been shown that glioblastoma stem-like cells (GSCs) drive tumor progression and are responsible for tumor regrowth following treatment; therefore, successful elimination of this cell population is necessary for disease eradication. Methoxy substituted chalcones have demonstrated anti-cancer effects with diverse molecular mechanisms. In this study, we synthesized 24 methoxy containing compounds, including 5 novel compounds, and tested their cytotoxicity toward 3 GSC lines and 2 non-tumor cell lines. We identified 13 compounds demonstrating an average GSC IC<sub>50</sub> value below 10 μM, many of which were less toxic to the non-cancer cell lines. <em>In silico</em> reverse screening identified probable targets for 7 out of the 13 active compounds. Some targets have been well-investigated such as the epidermal growth factor receptor; however, others such as 17-beta hydroxysteroid dehydrogenase type 3 warrant further study.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102122"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

New series of aromatic amides hybrids derivatives as anti-Alzheimer's drugs: Design, synthesis, biological activity and computational studies

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102138

Lin Chen , Si-Lu Sun , He-Yang Zhong , Dan Wan , Fei Feng , Shuai Huang , Xian-Li Zhou

{"title":"New series of aromatic amides hybrids derivatives as anti-Alzheimer's drugs: Design, synthesis, biological activity and computational studies","authors":"Lin Chen , Si-Lu Sun , He-Yang Zhong , Dan Wan , Fei Feng , Shuai Huang , Xian-Li Zhou","doi":"10.1016/j.rechem.2025.102138","DOIUrl":"10.1016/j.rechem.2025.102138","url":null,"abstract":"<div><div>Alzheimer's disease (AD) is a degenerative disease of the central nervous system with complex pathogenesis there is an urgent need to develop more relevant agents. Since Gx-50 has some anti-AD activity and its cinnamic acid fragment can be regarded as an advantaged fragment, it was suggested to splice it and similar fragment to compound <strong>3</strong> which showed anti-AD activities in previous work. Then 20 compounds were obtained and among them, compound <strong>1b</strong> has better acetylcholinesterase inhibitory activity (IC<sub>50</sub> = 0.29 μM), which was equivalent to the positive drug donepezil, and its molecular docking showed cinnamic acid part of compound <strong>1b</strong> provide more bind possibilities with hAChE. Also, compound <strong>1b</strong> showed neuroprotection effect (cell survival rate is 76.72 % at 12.5 μM), and revealed by ROS analysis and immunofluorescence, its neuroprotection activity may act by reducing ROS-induced oxidative stress. Besides, <strong>10b</strong> also exhibits activity in inhibiting acetylcholinesterase (IC<sub>50</sub> = 0.31 μM) and A<em>β</em> aggregation (IC<sub>50</sub> = 25.0 μM), making it potential for further development. In summary, it studied the feasibility of molecular hybridization, adn provided new promising multi-functional agent for anti-AD.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102138"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical insights into the interaction of 6-Thioguanine anticancer drug with β-Cyclodextrin as a pharmaceutical Nanocarrier via density functional theory

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102159

Sepideh Shokri Shams , Masoumeh Shahi , Fatemeh Azarakhshi

{"title":"Theoretical insights into the interaction of 6-Thioguanine anticancer drug with β-Cyclodextrin as a pharmaceutical Nanocarrier via density functional theory","authors":"Sepideh Shokri Shams , Masoumeh Shahi , Fatemeh Azarakhshi","doi":"10.1016/j.rechem.2025.102159","DOIUrl":"10.1016/j.rechem.2025.102159","url":null,"abstract":"<div><div>In this study, the absorption and interaction effects of the anticancer drug 6-Thioguanine in various orientations on the β-cyclodextrin nanocarrier were theoretically investigated and optimized using Gaussian 09 software. Quantum mechanical calculations, based on Density Functional Theory with the B3LYP functional and the 6-31G* basis set, were employed to examine the influence of electronic instability, steric repulsion, and dipole-dipole interactions on the electronic properties, chemical structure, and reactivity of 6-Thioguanine in the presence of the β-cyclodextrin nanocarrier. Natural Bond Orbital analysis was conducted to evaluate dipole-dipole interactions and electronic transitions, along with calculations of the electronic properties. Density of States (DOS) diagrams illustrating the energy gaps were also generated at the same theoretical level. To further explore the molecular structure, intermolecular interactions, and dynamic behaviors, overlap parameters were calculated using the Gauge-Independent Atomic Orbital method. These calculations informed discussions on NMR and UV spectral results. Notably, the maximum wavelength shifted from 299 nm for the free 6-Thioguanine drug to 308 nm in the drug-nanocarrier complex. QTAIM analysis, ELF, and LOL evaluations demonstrated strong correlations between 6-Thioguanine and β-cyclodextrin. The findings indicate that β-cyclodextrin nanocarriers effectively facilitate the delivery of 6-Thioguanine to targeted sites, potentially minimizing associated complications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102159"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552650","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

One-step phytosynthesis of Co3O4 nanoparticles and study of their catalytic, antioxidant, antibiofilm and antibacterial activities

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102151

Naseem Akhter , Amina Liaquat , Farah Murtaza , Asma Yaqoob , Shabnum Sharif , Nagina Jummah , Muhammad Imran Khan , Abdallah Shanableh , Leonid G. Voskressensky , Rafael Luque

引用次数: 0

Optimization of selectively chloroacetic acid esterification in the presence of Amberlyst-15 catalyst using the response surface methodology

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102147

Ahmad Nikseresht , Seyyed Hossein Hosseini , Leila Matin , Hamid Reza Azizi

{"title":"Optimization of selectively chloroacetic acid esterification in the presence of Amberlyst-15 catalyst using the response surface methodology","authors":"Ahmad Nikseresht , Seyyed Hossein Hosseini , Leila Matin , Hamid Reza Azizi","doi":"10.1016/j.rechem.2025.102147","DOIUrl":"10.1016/j.rechem.2025.102147","url":null,"abstract":"<div><div>This research seeks to develop a sustainable and effective approach to the synthesis of the α-halocarboxylic acid ester derivatives. Using Amberlyst-15, as a heterogeneous acid catalyst, the reaction between various alcohols and chloroacetic acid has been successfully facilitated. In contrast to common optimization procedures, the response surface methodology (RSM) was employed to optimize the reaction conditions, ensuring maximum yield and selectivity. First, several factors including temperature, time, catalyst loading, and acid-to-alcohol ratio were identified to establish the required minimum number of experiments, followed by their execution in the laboratory. Finally, RSM was applied to investigate and optimize the system based on the experimental data. Notably, all materials utilized in this study are widely accessible, which renders this approach highly practical and scalable. The environmentally friendly and sustainable nature of the suggested method, coupled with optimized reaction conditions, renders it a desirable option for producing ester derivatives.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102147"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Chemical synthesis of H2 relaxin analogue carrying an affinity tag through click chemistry-assisted diaminodiacid strategy

IF 2.5

Results in Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.rechem.2025.102163

Yuan Gao , Junjiang Li , Xiaona Han , Ning Wang , Jun Wang , Yi-Ming Li

引用次数: 0