Pub Date : 2025-09-22DOI: 10.1080/10426507.2025.2564382
Hussein Ali Al-Bahrani (Data curation Investigation Methodology Writing – original draft) , Ahmed Aldulaimi (Data curation Investigation Software Validation) , Jameel M. A. Sulaiman (Formal analysis Investigation Resources Software) , Rafid Jihad Albadr (Resources Software Validation Writing – original draft) , Waam Mohammed Taher (Conceptualization Formal analysis Methodology Resources) , Mariem Alwan (Data curation Formal analysis Methodology) , Hiba Mushtaq (Data curation Resources Software Validation Visualization) , Aseel Smerat (Conceptualization Supervision Validation Writing – review & editing) , Mohammed Akbar (Conceptualization Investigation Methodology Software) , Ahmed Mahal (Conceptualization Data curation Resources Software) , Hadil Faris Alotaibi (Methodology Software Validation Visualization)
First-principles calculations were undertaken for the sake of comparing the adhesion of a number of heavy metal ions (HMIs), like Hg2+, Cd2+, and Pb2+, in wastewaters onto aluminum carbide monolayer (hereafter AlCML) for maximizing the potential of this monolayer in disposing these HMIs in wastewaters. As the simulation results showed, because of the attractive interactions between HMIs and the AlCML, the AlCML can be considered a promising adhesion material for these HMIs. The Al site was the ideal site for the adhesion of these ions, based on the most negative adhesion energy. The value of adhesion energy for the metal’s Cd2+, Pb2+, and Hg2+at the most stable site on the nanosheet was found to be −3.34, −4.56, and −0.83 eV, respectively. The attractive interactions were regarded as chemisorption, having a close relationship with charge transport. The charge transfer values for Cd2+ and Pb2+ were found to be 0.421e and 0.396e, respectively. The adhesion was facilitated due to the orbital hybridization between the p and d states of the ions and the p state of the Al atoms. Ultimately, the findings demonstrated the possibility of using the AlCML in order remove Pb2+ and Cd2+ from wastewaters.
{"title":"Removal of heavy metal ions in wastewater by using aluminum carbide (AlC) monolayer","authors":"Hussein Ali Al-Bahrani (Data curation Investigation Methodology Writing – original draft) , Ahmed Aldulaimi (Data curation Investigation Software Validation) , Jameel M. A. Sulaiman (Formal analysis Investigation Resources Software) , Rafid Jihad Albadr (Resources Software Validation Writing – original draft) , Waam Mohammed Taher (Conceptualization Formal analysis Methodology Resources) , Mariem Alwan (Data curation Formal analysis Methodology) , Hiba Mushtaq (Data curation Resources Software Validation Visualization) , Aseel Smerat (Conceptualization Supervision Validation Writing – review & editing) , Mohammed Akbar (Conceptualization Investigation Methodology Software) , Ahmed Mahal (Conceptualization Data curation Resources Software) , Hadil Faris Alotaibi (Methodology Software Validation Visualization)","doi":"10.1080/10426507.2025.2564382","DOIUrl":"10.1080/10426507.2025.2564382","url":null,"abstract":"<div><div>First-principles calculations were undertaken for the sake of comparing the adhesion of a number of heavy metal ions (HMIs), like Hg<sup>2+</sup>, Cd<sup>2+</sup>, and Pb<sup>2+</sup>, in wastewaters onto aluminum carbide monolayer (hereafter AlCML) for maximizing the potential of this monolayer in disposing these HMIs in wastewaters. As the simulation results showed, because of the attractive interactions between HMIs and the AlCML, the AlCML can be considered a promising adhesion material for these HMIs. The Al site was the ideal site for the adhesion of these ions, based on the most negative adhesion energy. The value of adhesion energy for the metal’s Cd<sup>2+</sup>, Pb<sup>2+</sup>, and Hg<sup>2+</sup>at the most stable site on the nanosheet was found to be −3.34, −4.56, and −0.83 eV, respectively. The attractive interactions were regarded as chemisorption, having a close relationship with charge transport. The charge transfer values for Cd<sup>2+</sup> and Pb<sup>2+</sup> were found to be 0.421e and 0.396e, respectively. The adhesion was facilitated due to the orbital hybridization between the <em>p</em> and <em>d</em> states of the ions and the <em>p</em> state of the Al atoms. Ultimately, the findings demonstrated the possibility of using the AlCML in order remove Pb<sup>2+</sup> and Cd<sup>2+</sup> from wastewaters.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1013-1020"},"PeriodicalIF":1.6,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469045","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}
We outline the synthesis of N1-(5,6,7,8-Tetrahydro benzo [4,5] thieno[2,3-d] pyrimidine-4-yl) benzene-1,3-diamine derivatives using different sulfonyl chlorides and evaluated their anticancer activity against the MCF-7 cancer cell line. Among these 4-Nitro-N-(3-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)benzenesulfonamide (13) and 4-chloro-N-(3-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)benzene sulfonamide (7) is found to demonstrate significant anticancer activity. ADME analysis showed these compounds have low penetration power in the BBB and HIA. Molecular docking studies showed that compound 13 had a stable affinity for VEGFR-2 protein. MD simulation studies demonstrated a stable ligand-protein complex (compound 13: VEGFR-2). Therefore, compound 13 could be suggested as a potential template for further development of anticancer drugs.
{"title":"Identification of thieno[2,3-d] pyrimidine-sulfonamide as an anticancer agent: synthesis, crystal structure, cytotoxicity, molecular docking, and molecular dynamics simulation","authors":"Ayesha Akhtar (Conceptualization Data curation Formal analysis Investigation Methodology Software Visualization Writing – original draft) , Tohasib Yusub Chaudhari (Data curation Investigation) , Mohd Adnan (Data curation Software) , Afreen Inam (Project administration Resources Supervision Validation Writing – review & editing)","doi":"10.1080/10426507.2025.2563899","DOIUrl":"10.1080/10426507.2025.2563899","url":null,"abstract":"<div><div>We outline the synthesis of <em>N</em>1-(5,6,7,8-Tetrahydro benzo [4,5] thieno[2,3-d] pyrimidine-4-yl) benzene-1,3-diamine derivatives using different sulfonyl chlorides and evaluated their anticancer activity against the MCF-7 cancer cell line. Among these 4-Nitro-<em>N</em>-(3-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)benzenesulfonamide (13) and 4-chloro-<em>N</em>-(3-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)benzene sulfonamide (7) is found to demonstrate significant anticancer activity. ADME analysis showed these compounds have low penetration power in the BBB and HIA. Molecular docking studies showed that compound 13 had a stable affinity for VEGFR-2 protein. MD simulation studies demonstrated a stable ligand-protein complex (compound 13: VEGFR-2). Therefore, compound 13 could be suggested as a potential template for further development of anticancer drugs.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1002-1012"},"PeriodicalIF":1.6,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469008","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}
Pub Date : 2025-09-15DOI: 10.1080/10426507.2025.2560493
Somaia M. Abdel-Kariem (Formal analysis Investigation Methodology) , Tarik E. Ali (Conceptualization Funding acquisition Investigation Supervision) , Mohammed A. Assiri (Software Validation Writing – original draft) , Ali A. Shati (Investigation Methodology Software) , Mohammad Y. Alfaifi (Formal analysis Investigation Software) , Serag E. I. Elbehairi (Data curation Formal analysis Methodology Software)
A novel series of ethyl {3-substituted-4-oxo-2-[(4-oxo-4H-chromen-3-yl)methylene] hydrazineylidene}thiazolidin-5-ylidene}acetate derivatives (3a–h) was efficiently synthesized via a one-pot, three-component reaction helped by ultrasonic irradiation. These newly eight compounds were assessed for their cytotoxic effects against SKOV-3 and HeLa cancer cell lines. Among them, both compounds 3c and 3e demonstrated the most potent antiproliferative activities in the comparison with doxorubicin. To elucidate their biological mechanisms, cell cycle analysis and apoptosis assays were performed. Both compounds 3c and 3e significantly reduced cell viability and promoted apoptosis in the tested cell lines. Moreover, these compounds effectively caused cell cycle arrest at the S and G2 phases in SKOV-3 cells and at the G1 phase in HeLa cells. Supporting these findings, both compounds also triggered substantial autophagic responses. In silico ADMET study revealed that both 3c and 3e surpassed doxorubicin in terms of intestinal absorption, central nervous system (CNS) permeability and genomic safety. Particularly, compound 3e may exhibit excellent oral bioavailability, lower predicted toxicity, and an improved safety profile. Additionally, molecular docking studies indicated strong binding interactions between both compounds and the VEGFR-2 receptor, highlighting their potential as promising scaffolds for future anticancer drug development.
{"title":"Novel chromone-based thiazolidinone-5-ylidene through hydrazone linker: synthesis, antiproliferative activity, apoptosis induction, cell cycle arrest, autophagy, in silico ADMET and molecular docking studies","authors":"Somaia M. Abdel-Kariem (Formal analysis Investigation Methodology) , Tarik E. Ali (Conceptualization Funding acquisition Investigation Supervision) , Mohammed A. Assiri (Software Validation Writing – original draft) , Ali A. Shati (Investigation Methodology Software) , Mohammad Y. Alfaifi (Formal analysis Investigation Software) , Serag E. I. Elbehairi (Data curation Formal analysis Methodology Software)","doi":"10.1080/10426507.2025.2560493","DOIUrl":"10.1080/10426507.2025.2560493","url":null,"abstract":"<div><div>A novel series of ethyl {3-substituted-4-oxo-2-[(4-oxo-4<em>H</em>-chromen-3-yl)methylene] hydrazineylidene}thiazolidin-5-ylidene}acetate derivatives (<strong>3a–h</strong>) was efficiently synthesized <em>via</em> a one-pot, three-component reaction helped by ultrasonic irradiation. These newly eight compounds were assessed for their cytotoxic effects against SKOV-3 and HeLa cancer cell lines. Among them, both compounds <strong>3c</strong> and <strong>3e</strong> demonstrated the most potent antiproliferative activities in the comparison with doxorubicin. To elucidate their biological mechanisms, cell cycle analysis and apoptosis assays were performed. Both compounds <strong>3c</strong> and <strong>3e</strong> significantly reduced cell viability and promoted apoptosis in the tested cell lines. Moreover, these compounds effectively caused cell cycle arrest at the S and G2 phases in SKOV-3 cells and at the G1 phase in HeLa cells. Supporting these findings, both compounds also triggered substantial autophagic responses. In <em>silico</em> ADMET study revealed that both <strong>3c</strong> and <strong>3e</strong> surpassed doxorubicin in terms of intestinal absorption, central nervous system (CNS) permeability and genomic safety. Particularly, compound <strong>3e</strong> may exhibit excellent oral bioavailability, lower predicted toxicity, and an improved safety profile. Additionally, molecular docking studies indicated strong binding interactions between both compounds and the VEGFR-2 receptor, highlighting their potential as promising scaffolds for future anticancer drug development.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 985-1001"},"PeriodicalIF":1.6,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469007","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}
This research aims to synthesize, analyze, and understand the redox properties of sulfamethazine-based dyes, with a particular focus on their electrochemical reactions on carbon paste electrodes (CPE). Three novel azo dyes were synthesized through a two-step process. Firstly, the diazonium salt of sulfamethazine was prepared. Subsequently, this diazonium salt was coupled with three coupling compounds: β-naphthol, α-naphthol, and 6-bromo-2-naphthol, resulting in the formation of the respective azo dyes. The structures of the synthesized colorants were elucidated using a combination of spectroscopic techniques, including FT-IR, 1H NMR, UV-Vis, and mass spectrometry. The UV-vis spectra of synthesized colorants were determined in two solvents (DMF & DMSO) between 200 and 800 nm, with the most significant absorption occurring at around 482–487 nm. Cyclic voltammetry (CV) was employed to investigate the electrochemical properties of the synthesized azo colorant at CPE. It was observed that the current corresponding to the reduction peaks of azo compounds showed a substantial change as the scan rate increased. Moreover, the plots of peak current (Ipc) versus scan rate (ν) demonstrated that the process was adsorption-controlled. In addition to that the impact of concentration of analyte(dyes) and sulfuric acid (supporting electrolyte) was also studied. Fluorescence properties were further investigated in two solvent systems, DMSO and DMF. Notably, compounds M1&M2 displayed significantly enhanced fluorescence intensities and quantum yields in both media.
{"title":"Sulfamethazine-based azo dyes: synthesis, structural, electrochemical and fluorescence studies","authors":"Sneha Parameshwarappa (Formal analysis Investigation Methodology Resources Validation Visualization Writing – original draft Writing – review & editing) , Keerthikumar T Chinnagiri (Formal analysis Investigation Methodology Supervision Validation Writing – original draft Writing – review & editing), Ramya kumari T Chinnagiri (Formal analysis Software Validation Writing – original draft) , Nirupananda Swamy (Formal analysis)","doi":"10.1080/10426507.2025.2560490","DOIUrl":"10.1080/10426507.2025.2560490","url":null,"abstract":"<div><div>This research aims to synthesize, analyze, and understand the redox properties of sulfamethazine-based dyes, with a particular focus on their electrochemical reactions on carbon paste electrodes (CPE). Three novel azo dyes were synthesized through a two-step process. Firstly, the diazonium salt of sulfamethazine was prepared. Subsequently, this diazonium salt was coupled with three coupling compounds: β-naphthol, α-naphthol, and 6-bromo-2-naphthol, resulting in the formation of the respective azo dyes. The structures of the synthesized colorants were elucidated using a combination of spectroscopic techniques, including FT-IR, 1H NMR, UV-Vis, and mass spectrometry. The UV-vis spectra of synthesized colorants were determined in two solvents (DMF & DMSO) between 200 and 800 nm, with the most significant absorption occurring at around 482–487 nm. Cyclic voltammetry (CV) was employed to investigate the electrochemical properties of the synthesized azo colorant at CPE. It was observed that the current corresponding to the reduction peaks of azo compounds showed a substantial change as the scan rate increased. Moreover, the plots of peak current (Ipc) versus scan rate (ν) demonstrated that the process was adsorption-controlled. In addition to that the impact of concentration of analyte(dyes) and sulfuric acid (supporting electrolyte) was also studied. Fluorescence properties were further investigated in two solvent systems, DMSO and DMF. Notably, compounds M1&M2 displayed significantly enhanced fluorescence intensities and quantum yields in both media.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 973-984"},"PeriodicalIF":1.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469044","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}
Research into breast cancer treatments is progressing and contemporary, particularly with a focus on tyrosine kinase receptors, which are crucial for regulating various cellular functions. The chemistry of the 2-pyridone scaffold allows for the creation of diverse molecular structures. Converting 2-pyridone into a hydrazide form enhances its biological activity. Using polyphosphoric acid enables effective electrophilic attacks, resulting in various polycyclic compounds as naphthyridine and pyridopyrimidine. These compounds are being evaluated as potential tyrosine kinase inhibitors, refined through the “rule of five” to improve their drug-like properties. In assessing their cytotoxicity, the MTT assay was performed on MCF-7 cell lines using different concentrations. Compounds 2, 4, 8, 10, 12, and 16 have demonstrated notable IC50 values, surpassing the efficacy of doxorubicin, which has an IC50 value of 11.86 µM. Among these compounds, 2, 4, and 8 are particularly distinguished by their favorable molecular docking simulation profiles. These compounds represent promising candidates for further investigation in the treatment of breast cancer.
{"title":"2-Pyridone scaffold as a precursor for different nitrogen-containing compounds: Synthesis, in vitro anticancer evaluation, and molecular docking","authors":"Israa Taha (Conceptualization Formal analysis Investigation Methodology Writing – original draft Writing – review & editing) , Eman M. Keshk (Conceptualization Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing) , Abdel-Galil M. Khalil (Conceptualization Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing) , Ahmed Fekri (Conceptualization Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing)","doi":"10.1080/10426507.2025.2558683","DOIUrl":"10.1080/10426507.2025.2558683","url":null,"abstract":"<div><div>Research into breast cancer treatments is progressing and contemporary, particularly with a focus on tyrosine kinase receptors, which are crucial for regulating various cellular functions. The chemistry of the 2-pyridone scaffold allows for the creation of diverse molecular structures. Converting 2-pyridone into a hydrazide form enhances its biological activity. Using polyphosphoric acid enables effective electrophilic attacks, resulting in various polycyclic compounds as naphthyridine and pyridopyrimidine. These compounds are being evaluated as potential tyrosine kinase inhibitors, refined through the “rule of five” to improve their drug-like properties. In assessing their cytotoxicity, the MTT assay was performed on MCF-7 cell lines using different concentrations. Compounds 2, 4, 8, 10, 12, and 16 have demonstrated notable IC<sub>50</sub> values, surpassing the efficacy of doxorubicin, which has an IC<sub>50</sub> value of 11.86 µM. Among these compounds, 2, 4, and 8 are particularly distinguished by their favorable molecular docking simulation profiles. These compounds represent promising candidates for further investigation in the treatment of breast cancer.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 953-972"},"PeriodicalIF":1.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469043","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}
In this work, adsorptions of SHMe, SMe2, and thiophene molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was examined at the LC-ωPBE/6-311G(d,p) level of theory. Effect of Ni-decorated Mg4O4 nanocluster on the adsorption of these molecules was compared to Mg4O4 nanocluster. Energetic and thermodynamics aspects of adsorption process were illustrated. Computed adsorption energy values exposed pronounced adsorption between pollutant molecules with Ni-decorated Mg4O4 respect to Mg4O4. Also, molecular orbital analysis of the studied systems was reported. Smaller HOMO-LUMO gap and hardness values were found in the presence of Ni-decorated Mg4O4 nano-cluster than Mg4O4 nano-cluster. The interactions between two fragments was explored with energy decomposition analysis (EDA), charge decomposition analysis (CDA), and electron localization function (ELF) investigations. CDA results were adopted with our chemical insight for the reason that conferring to classical theory, the electrons of coordinate bonds are virtuously donated from ligands. Difference map of electron density and ELF of these systems were provided. The stability of the studied systems was proved by atom centered density matrix propagation (ADMP) molecular dynamics molecular dynamics analyses, where these complexes revealed small changes in their total energy.
{"title":"Insights into adsorptions of SHMe, SMe2, and thiophene on Ni-decorated Mg4O4 nanoclusters: a quantum chemical investigation","authors":"Reza Ghiasi (Conceptualization Data curation Formal analysis Investigation Methodology Supervision Validation Writing – original draft Writing – review & editing) , Nahid Shajari (Conceptualization Investigation Methodology Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2558678","DOIUrl":"10.1080/10426507.2025.2558678","url":null,"abstract":"<div><div>In this work, adsorptions of SHMe, SMe<sub>2</sub>, and thiophene molecules on the Mg<sub>4</sub>O<sub>4</sub> cluster and Ni-decorated Mg<sub>4</sub>O<sub>4</sub> nanoclusters was examined at the LC-ωPBE/6-311G(d,p) level of theory. Effect of Ni-decorated Mg<sub>4</sub>O<sub>4</sub> nanocluster on the adsorption of these molecules was compared to Mg<sub>4</sub>O<sub>4</sub> nanocluster. Energetic and thermodynamics aspects of adsorption process were illustrated. Computed adsorption energy values exposed pronounced adsorption between pollutant molecules with Ni-decorated Mg<sub>4</sub>O<sub>4</sub> respect to Mg<sub>4</sub>O<sub>4</sub>. Also, molecular orbital analysis of the studied systems was reported. Smaller HOMO-LUMO gap and hardness values were found in the presence of Ni-decorated Mg<sub>4</sub>O<sub>4</sub> nano-cluster than Mg<sub>4</sub>O<sub>4</sub> nano-cluster. The interactions between two fragments was explored with energy decomposition analysis (EDA), charge decomposition analysis (CDA), and electron localization function (ELF) investigations. CDA results were adopted with our chemical insight for the reason that conferring to classical theory, the electrons of coordinate bonds are virtuously donated from ligands. Difference map of electron density and ELF of these systems were provided. The stability of the studied systems was proved by atom centered density matrix propagation (ADMP) molecular dynamics molecular dynamics analyses, where these complexes revealed small changes in their total energy.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 942-952"},"PeriodicalIF":1.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469010","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}
Organotellurium (IV) compounds 1-hydroxo-1-nitrato-2-methyl-1-telluracyclopentane [C4H7(CH3)Te(OH)(NO3)] (1), µ-oxo-bis[1-nitrato-1,1-diethyltellurium(IV)] [(C2H5)2Te(NO3)]2O (2), spirooxalato-1-telluracyclopentane C4H8Te(C2O4) (3), and 1,1-oxalato-1,1-diethyltellurium(IV) (C2H5)2Te(C2O4) (4) were synthesized. Compounds 1 and 2 were synthesized by the reactions of R2TeI2, [R2 = C4H7(CH3), (C2H5)2] with silver nitrate respectively in a 1:2 molar ratio in an aqueous medium at room temperature. Compounds 3 and 4 were synthesized by the reaction of R2TeI2 [R2 = C4H8 and (C2H5)2] with silver salt of oxalic acid respectively in a 1:1 molar ratio at room temperature. The synthesized telluroxanes 1–4 were characterized by elemental analysis, spectroscopic methods and single-crystal X-ray diffraction studies. Crystal structure of [(C2H5)2Te(NO3)]2O is reported.
{"title":"Synthesis and spectral characterization of telluroxanes [C4H7(CH3)Te(OH)(NO3)], [(C2H5)2Te(NO3)]2O, C4H8Te(C2O4), and (C2H5)2Te(C2O4). Single crystal X-ray study of [(C2H5)2Te(NO3)]2O","authors":"Chandan Maurya (Conceptualization Formal analysis Investigation Methodology Project administration Writing – original draft) , Sangeeta Bajpai (Conceptualization Data curation Project administration Supervision Writing – review & editing) , Desh Deepak (Supervision) , Monika Kamboj (Writing – review & editing) , Ray J. Butcher (Data curation Investigation Software)","doi":"10.1080/10426507.2025.2554282","DOIUrl":"10.1080/10426507.2025.2554282","url":null,"abstract":"<div><div>Organotellurium (IV) compounds 1-hydroxo-1-nitrato-2-methyl-1-telluracyclopentane [C<sub>4</sub>H<sub>7</sub>(CH<sub>3</sub>)Te(OH)(NO<sub>3</sub>)] (<strong>1</strong>), <em>µ</em>-oxo-bis[1-nitrato-1,1-diethyltellurium(IV)] [(C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>Te(NO<sub>3</sub>)]<sub>2</sub>O (<strong>2</strong>), spirooxalato-1-telluracyclopentane C<sub>4</sub>H<sub>8</sub>Te(C<sub>2</sub>O<sub>4</sub>) (<strong>3</strong>), and 1,1-oxalato-1,1-diethyltellurium(IV) (C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>Te(C<sub>2</sub>O<sub>4</sub>) (<strong>4</strong>) were synthesized. Compounds <strong>1</strong> and <strong>2</strong> were synthesized by the reactions of R<sub>2</sub>TeI<sub>2</sub>, [R<sub>2</sub> = C<sub>4</sub>H<sub>7</sub>(CH<sub>3</sub>), (C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>] with silver nitrate respectively in a 1:2 molar ratio in an aqueous medium at room temperature. Compounds <strong>3</strong> and <strong>4</strong> were synthesized by the reaction of R<sub>2</sub>TeI<sub>2</sub> [R<sub>2</sub> = C<sub>4</sub>H<sub>8</sub> and (C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>] with silver salt of oxalic acid respectively in a 1:1 molar ratio at room temperature. The synthesized telluroxanes <strong>1–4</strong> were characterized by elemental analysis, spectroscopic methods and single-crystal X-ray diffraction studies. Crystal structure of [(C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>Te(NO<sub>3</sub>)]<sub>2</sub>O is reported.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 934-941"},"PeriodicalIF":1.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469006","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}
Pub Date : 2025-08-29DOI: 10.1080/10426507.2025.2554276
Hailiang Zhang (Conceptualization Formal analysis Methodology Supervision Writing – original draft) , Lu Liu (Data curation Software Writing – review & editing)
Graph theory is widely used to model chemical structures. In chemistry, it has been employed to study the topological properties of molecules, such as molecular stability. In general, a higher Merrifield–Simmons index is associated with greater complexity and stability of molecular structures. Silicates constitute the largest, most interesting, and most complete class of minerals and are components of the common rock-forming minerals. The tetrahedron SiO4 is the fundamental unit of silicates: its corner vertices are oxygen atoms and its center atom is silicon. For silicate structures, this index may help elucidate physical properties such as hardness and conductivity, which are closely related to the arrangement and interactions of atoms. In this article, we compute the Merrifield–Simmons index for two classes of silicate molecular graphs. We also show that graphs in these two classes possess the same independence entropy. Finally, we demonstrate that the difference between their matching entropy and independence entropy is (log 2)/3.
{"title":"The Merrifield–Simmons index of two classes of silicate molecular graphs","authors":"Hailiang Zhang (Conceptualization Formal analysis Methodology Supervision Writing – original draft) , Lu Liu (Data curation Software Writing – review & editing)","doi":"10.1080/10426507.2025.2554276","DOIUrl":"10.1080/10426507.2025.2554276","url":null,"abstract":"<div><div>Graph theory is widely used to model chemical structures. In chemistry, it has been employed to study the topological properties of molecules, such as molecular stability. In general, a higher Merrifield–Simmons index is associated with greater complexity and stability of molecular structures. Silicates constitute the largest, most interesting, and most complete class of minerals and are components of the common rock-forming minerals. The tetrahedron SiO<sub>4</sub> is the fundamental unit of silicates: its corner vertices are oxygen atoms and its center atom is silicon. For silicate structures, this index may help elucidate physical properties such as hardness and conductivity, which are closely related to the arrangement and interactions of atoms. In this article, we compute the Merrifield–Simmons index for two classes of silicate molecular graphs. We also show that graphs in these two classes possess the same independence entropy. Finally, we demonstrate that the difference between their matching entropy and independence entropy is (log 2)/3.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 929-933"},"PeriodicalIF":1.6,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469011","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}
A series of novel oleanolic acid (OA) derivatives were designed and synthesized, and their structures were characterized through 1H NMR, 13C NMR spectroscopy, and HRMS. The antimicrobial activities were evaluated against nine phytopathogenic fungi and three phytopathogenic bacteria, respectively. Results showed that all these title compounds exhibited moderate or good fungicidal activities compared to the commercial agents. Compounds 5d, 5f, 5g and 5l exhibited antifungal activity better than commercial agent azoxystrobin at the concentration of 50 µg/mL. Among them, compound 5d demonstrated the optimal antifungal activity against Botrytis cinerea in strawberry, Botrytis cinerea in blueberry, and Botrytis cinerea in tobacco with the half-maximal effective concentration (EC50) value of 6.91 µg/mL, 9.16 µg/mL and 11.58 µg/mL, respectively. The antibacterial results showed the synthesized compounds exhibited moderate-to-good activities and in which compounds 5e and 5j exhibited relative broad-spectrum activities. Compound 5e demonstrated the optimal antibacterial activity against Xanthomonas axonopodis pv. citri (XAC) with the EC50 value of 31.40 µg/mL. Compound 5i exhibited best antibacterial activities against Xanthomonas oryzae pv. oryzicola (XOO) and Pseudomonas syringae pv. actinidiae (PSA) with the EC50 values of 67.64 µg/mL and 77.15 µg/mL, respectively. These results indicated that natural product derivatives like oleanolic acid bearing sulfanilic amide moieties were promising antimicrobial candidates for pesticides development.
{"title":"Design, synthesis and in vitro evaluation of novel oleanolic acid (OA) 28-piperazine sulfonamide derivatives as potential antimicrobial agents","authors":"Fengwei Ma (Conceptualization Investigation Writing – original draft Writing – review & editing) , Yihao Lu (Investigation Methodology Writing – original draft) , Buyan Zhang (Investigation Methodology) , Zhenghong Jia (Data curation Investigation) , Haijiang Chen (Resources Software) , Qiang Fei (Formal analysis Methodology) , Su Xu (Funding acquisition Software) , Wenneng Wu (Conceptualization Funding acquisition Project administration)","doi":"10.1080/10426507.2025.2553641","DOIUrl":"10.1080/10426507.2025.2553641","url":null,"abstract":"<div><div>A series of novel oleanolic acid (OA) derivatives were designed and synthesized, and their structures were characterized through <sup>1</sup>H NMR, <sup>13</sup>C NMR spectroscopy, and HRMS. The antimicrobial activities were evaluated against nine phytopathogenic fungi and three phytopathogenic bacteria, respectively. Results showed that all these title compounds exhibited moderate or good fungicidal activities compared to the commercial agents. Compounds <strong>5d</strong>, <strong>5f</strong>, <strong>5g</strong> and <strong>5l</strong> exhibited antifungal activity better than commercial agent azoxystrobin at the concentration of 50 µg/mL. Among them, compound <strong>5d</strong> demonstrated the optimal antifungal activity against <em>Botrytis cinerea</em> in strawberry, <em>Botrytis cinerea</em> in blueberry, and <em>Botrytis cinerea</em> in tobacco with the half-maximal effective concentration (EC<sub>50</sub>) value of 6.91 µg/mL, 9.16 µg/mL and 11.58 µg/mL, respectively. The antibacterial results showed the synthesized compounds exhibited moderate-to-good activities and in which compounds <strong>5e</strong> and <strong>5j</strong> exhibited relative broad-spectrum activities. Compound <strong>5e</strong> demonstrated the optimal antibacterial activity against <em>Xanthomonas axonopodis</em> pv. <em>citri</em> (XAC) with the EC<sub>50</sub> value of 31.40 µg/mL. Compound <strong>5i</strong> exhibited best antibacterial activities against <em>Xanthomonas oryzae</em> pv. <em>oryzicola</em> (XOO) and <em>Pseudomonas syringae</em> pv. <em>actinidiae</em> (PSA) with the EC<sub>50</sub> values of 67.64 µg/mL and 77.15 µg/mL, respectively. These results indicated that natural product derivatives like oleanolic acid bearing sulfanilic amide moieties were promising antimicrobial candidates for pesticides development.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 897-904"},"PeriodicalIF":1.6,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195821","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}
Cassia angustifolia promoted facile biosynthesis and characterization of sulfur nanoparticles (SNPs) is reported. UV-Visible spectrum exhibited a peak at 265.88 nm, confirming formation of SNPs. FT-IR spectrum of Cassia angustifolia leaves extract exhibited peaks at 3420, 2924, 2854, 1744, 1628, 1512, 1392, 1013 cm−1 due to various functional groups which assist in SNPs formation, while that of SNPs exhibited a sharp absorption peak at 463 cm−1, which is evidence for SNPs formation. The SEM, TEM and XRD analysis results confirmed the presence of spherical SNPs with a particle size of 65 nm. The IC50 value is comparable to the standard 5-Fluorouracil (5-FU) in the case of MDA-MB231 (Breast cancer cell line), indicating potential as an anticancer agent. The cell viability results indicated that SNPs have a more toxic effect on cancer cells compared to normal cells. The antifungal activity was concentration-dependent. Poor antifungal property against Candida albicans and moderate property against Aspergillus niger were recorded at higher concentration (10 mg/mL). In case of antioxidant activity, good to excellent (55 to 82%), concentration-dependent values of percentage inhibition, reaching closer to those of standards with increasing concentrations, were observed. The highest value was observed at 1000 µg/mL concentration.
{"title":"Cassia angustifolia leaf extract-mediated sulfur nanoparticles (SNPs) potentiate biological properties","authors":"Yogesh Biradar (Writing – original draft) , Pradeep Deshmukh (Data curation) , Dnyaneshwar Wankhede (Conceptualization Supervision Writing – review & editing) , Shivraj Wanale (Data curation) , Vitthal Makane (Data curation)","doi":"10.1080/10426507.2025.2551076","DOIUrl":"10.1080/10426507.2025.2551076","url":null,"abstract":"<div><div><em>Cassia angustifolia</em> promoted facile biosynthesis and characterization of sulfur nanoparticles (SNPs) is reported. UV-Visible spectrum exhibited a peak at 265.88 nm, confirming formation of SNPs. FT-IR spectrum of <em>Cassia angustifolia</em> leaves extract exhibited peaks at 3420, 2924, 2854, 1744, 1628, 1512, 1392, 1013 cm<sup>−1</sup> due to various functional groups which assist in SNPs formation, while that of SNPs exhibited a sharp absorption peak at 463 cm<sup>−1</sup>, which is evidence for SNPs formation. The SEM, TEM and XRD analysis results confirmed the presence of spherical SNPs with a particle size of 65 nm. The IC<sub>50</sub> value is comparable to the standard 5-Fluorouracil (5-FU) in the case of MDA-MB231 (Breast cancer cell line), indicating potential as an anticancer agent. The cell viability results indicated that SNPs have a more toxic effect on cancer cells compared to normal cells. The antifungal activity was concentration-dependent. Poor antifungal property against <em>Candida albicans</em> and moderate property against <em>Aspergillus niger</em> were recorded at higher concentration (10 mg/mL). In case of antioxidant activity, good to excellent (55 to 82%), concentration-dependent values of percentage inhibition, reaching closer to those of standards with increasing concentrations, were observed. The highest value was observed at 1000 µg/mL concentration.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 915-928"},"PeriodicalIF":1.6,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469013","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}
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