Polyhedron最新文献_第5页

Development of tripeptide-cyclotriphosphazene derivatives: In vitro cytotoxicity, genotoxicity studies and molecular docking analysis within ovarian and prostate cancer cell line receptors 开发三肽-环三磷酸嗪衍生物：卵巢癌和前列腺癌细胞系受体的体外细胞毒性、遗传毒性研究和分子对接分析

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117261

Alpaslan Kaplan , Eray Çalışkan , İrfan Çapan , Suat Tekin , Mohammad N. Hassan , Mohammed T. Qaoud , Kenan Koran , Süleyman Sandal , Ahmet Orhan Görgülü

{"title":"Development of tripeptide-cyclotriphosphazene derivatives: In vitro cytotoxicity, genotoxicity studies and molecular docking analysis within ovarian and prostate cancer cell line receptors","authors":"Alpaslan Kaplan , Eray Çalışkan , İrfan Çapan , Suat Tekin , Mohammad N. Hassan , Mohammed T. Qaoud , Kenan Koran , Süleyman Sandal , Ahmet Orhan Görgülü","doi":"10.1016/j.poly.2024.117261","DOIUrl":"10.1016/j.poly.2024.117261","url":null,"abstract":"<div><div>Peptide-phosphazene compounds are important compounds of growing interest in biomedical research and have potential therapeutic effects. The tripeptide-cyclotriphosphazenes conjugates were synthesized and analyzed for their molecular docking analysis, visualizing their binding profiles within various cancer cell line receptors and tested in vitro cytotoxic and genotoxic properties. Determining in vitro cytotoxic studies of obtained compounds displayed cytotoxic effect against two selected human cancer cell lines, including ovarian (A2780) and prostate (PC-3), cancer cells. The compound DTAP demonstrated significantly higher efficacy at 100 µM in the PC-3 cancer cell line compared to the reference drug docetaxel at 50 µM. Among the tripeptide-phosphazene conjugtates, DTGG demonstrates the most promising anticancer activity with a logIC50 of 1.23 µM, forming five hydrogen bonds and a favorable salt bridge interaction, along with several hydrophobic interactions, thereby stabilizing its binding within the human ovarian tumor domain based on molecular docking analysis. The derivative DTGP emerges as the most potent among the DTG derivatives, achieving a ΔG model value of −108 kcal/mol, primarily due to a π-cationic interaction with the LYS204 amino acid in chain C, which significantly enhances its binding affinity. Additionally, DNA damage studies on human ovarian and prostate cancer cell lines determined that cell death due to DNA damage was the basis of the decrease in cell viability. These results support the evaluation of the compounds as potential drug candidates.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117261"},"PeriodicalIF":2.4,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A hexanuclear Iridium(III) cluster for histidine-induced singlet oxygen and superoxide radicals generation 组氨酸诱导单线态氧和超氧自由基生成的六核铱(III)团簇

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117264

Dan Yang , Meng Zhong , Zhiguo Zhou , Xu Chen

引用次数: 0

Predictive calculation of the stability constants of silver(I) ion with pyridine and 2,2′-bipyridyl in a solvent environment 银（I）离子与吡啶和 2,2′-联吡啶在溶剂环境中的稳定常数的预测计算

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117265

Irina A. Kuz’mina , Mariia A. Kovanova , Svetlana O. Nikiforova (Perova)

{"title":"Predictive calculation of the stability constants of silver(I) ion with pyridine and 2,2′-bipyridyl in a solvent environment","authors":"Irina A. Kuz’mina , Mariia A. Kovanova , Svetlana O. Nikiforova (Perova)","doi":"10.1016/j.poly.2024.117265","DOIUrl":"10.1016/j.poly.2024.117265","url":null,"abstract":"<div><div>In the present study, the stability constants of silver(I) coordination compounds with 2,2′-bipyridyl (bpy, L) in mixed methanol–acetonitrile solvents (MeOH-AN, χAN = 0.0 ÷ 1.0 mol fr.) were determined by the potentiometric method at 25.0 °C. The influence of reagents solvation on the change in stability of [Ag(bpy)]+ and [Ag(bpy)2]+ complexes upon changing the composition of the solvent MeOH→(MeOH-AN) was analyzed. It has been established that the determining factor in the shift of the complex formation equilibrium along the first and second steps of coordination with a change in the composition of the solvent is the contribution from the central ion resolvation. The obtained results and data on the thermodynamics of complex formation reactions of Ag+ with bpy and pyridine (py, L) in a few binary non-aqueous solvents were compared. The possibility of carrying out an estimated calculation of the stability constants of [Ag(L)]+ in non-aqueous solvents was confirmed.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117265"},"PeriodicalIF":2.4,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of the homonuclear and polynuclear complexes of FeIII of pentadentate dipodal s-triazine Schiff base ligand 五正齿二极 s-三嗪希夫碱配体的 FeIII 同核和多核配合物研究

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117268

Remziye Beyza Arslan, Ziya Erdem Koc

引用次数: 0

Heteronuclear coordination polymers with imidazole ligand: Synthesis, characterization and alcohol oxidation activities 含咪唑配体的异核配位聚合物：合成、表征和酒精氧化活性

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117263

Güneş Süheyla Kürkçüoğlu , Okan Zafer Yeşilel , Telvin Mwanza , Seray Kekeç , Hakan Ünver , Onur Şahin

{"title":"Heteronuclear coordination polymers with imidazole ligand: Synthesis, characterization and alcohol oxidation activities","authors":"Güneş Süheyla Kürkçüoğlu , Okan Zafer Yeşilel , Telvin Mwanza , Seray Kekeç , Hakan Ünver , Onur Şahin","doi":"10.1016/j.poly.2024.117263","DOIUrl":"10.1016/j.poly.2024.117263","url":null,"abstract":"<div><div>Two new heteronuclear Cd(II)/Pd(II) coordination polymers, [Cd2(µ-im)2(Him)4Pd(µ-CN)4]n (1) and [Cd(Him)2Pd(µ-CN)4]n (2) (Him: imidazole), have been synthesized under different conditions and characterized using elemental analysis, thermal analysis, FT-IR and Raman spectroscopy, single-crystal and powder X-ray diffraction techniques. In 1, the Cd(II) ions are bridged by imidazolate ligands to generate 1D chain structure. Neighbouring 1D chains were linked by [Pd(CN)4]2- ions to form 3D framework. In 2, the metal ions are bridged by cyanide ligands to generate 2D [Cd2Pd2(µ-CN)4]n network. Catalytic peroxidative oxidation activity of 1 and 2 was examined on the oxidation of benzyl alcohol using tertiary-butyl hydroperoxide (t-BuOOH) as the oxygen source. The compound 1 exhibited over 90 % product conversion at 80 °C in 24-hour reaction time. In addition, the catalyst exhibited high selectivity towards benzaldehyde and no over-oxidation product (benzoic acid) was detected.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117263"},"PeriodicalIF":2.4,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Chiral and racemic BINOL spiroborate anions and radical-cation salt with BEDT-TTF 手性和外消旋 BINOL 螺硼酸阴离子和 BEDT-TTF 自由基阳离子盐

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117262

Joseph O. Ogar, Toby J. Blundell, Rifna Usman, Marek Vavrovič, Lee Martin

引用次数: 0

Density functional theory investigation for noble gases adsorption on B3C2H5 structure B3C2H5 结构对惰性气体吸附的密度泛函理论研究

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-21 DOI: 10.1016/j.poly.2024.117266

Esraa Kareem Sehen Bany Mshatat , Morteza Rouhani , Hamid Saeidian

引用次数: 0

An extensive review on transition metal catalyzed indole CH activation: Catalyst selection and mechanistic insights 关于过渡金属催化吲哚 CH 活化的广泛综述：催化剂的选择和机理认识

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-16 DOI: 10.1016/j.poly.2024.117260

C.J. Ann Mary , Devipriya Vasudevan , Prasiddha Nagarajan , S. Suhas , Ajesh Vijayan , K.V. Radhakrishnan , Y.N. Sudhakar

{"title":"An extensive review on transition metal catalyzed indole CH activation: Catalyst selection and mechanistic insights","authors":"C.J. Ann Mary , Devipriya Vasudevan , Prasiddha Nagarajan , S. Suhas , Ajesh Vijayan , K.V. Radhakrishnan , Y.N. Sudhakar","doi":"10.1016/j.poly.2024.117260","DOIUrl":"10.1016/j.poly.2024.117260","url":null,"abstract":"<div><div>The present review article explores the expansive synthetic methodologies facilitated by C<img>H activation of indoles using transition metal catalysts. The strategic utilization of catalysts such as palladium, rhodium, iridium, ruthenium, and manganese has revolutionized organic synthesis by enabling selective alkynylation, acylation, and annulation reactions. These transformations are pivotal in pharmaceuticals, particularly in the synthesis of antihistamines and potential antiviral drugs against SARS-CoV-2. Additionally, these catalysts play a crucial role in perfumery and other chemical industries, enhancing the efficiency and precision of compound synthesis. The choice of transition metal catalysts is informed by their affordability and compatibility with both traditional analytical methods and innovative techniques like microwave synthesis and LED irradiation. Furthermore, this review underscores the interdisciplinary impact of transition metal-catalyzed C<img>H activation on indoles, highlighting its significance in advancing both fundamental organic chemistry and applied sciences essential for modern technological advancements and drug discovery efforts.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117260"},"PeriodicalIF":2.4,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531446","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

In situ Grignard metalation method (iGMM) for the preparation of alkynyl magnesium and calcium compounds 原位格氏金属化法（iGMM）制备炔基镁和钙化合物

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-14 DOI: 10.1016/j.poly.2024.117256

Simon Sengupta, Phil Liebing, Matthias Westerhausen

{"title":"In situ Grignard metalation method (iGMM) for the preparation of alkynyl magnesium and calcium compounds","authors":"Simon Sengupta, Phil Liebing, Matthias Westerhausen","doi":"10.1016/j.poly.2024.117256","DOIUrl":"10.1016/j.poly.2024.117256","url":null,"abstract":"<div><div>In the in situ Grignard Metalation Method (iGMM), intermediately formed ethylmagnesium bromide as well as ethylcalcium and ethylstrontium iodide metalate trialkylsilylethyne in THF. For Me3Si<img>C<img>C<img>MgBr (1a) a temperature-dependent Schlenk equilibrium is operative and this heteroleptic compound coexists with the homoleptic congeners Mg(C<img>C<img>SiMe3)2 (1b) and MgBr2. The reaction enthalpy ΔH and entropy ΔS adopt characteristic values. Initially formed Me3Si<img>C<img>C<img>CaI (2a) is quantitatively converted to the homoleptic compound Ca(C<img>C<img>SiMe3)2 (2b) and CaI2. With increasing size of the alkaline-earth metal increasing amounts of the degradation product Me3Si<img>C<img>C<img>SiMe3 hamper isolation of analytically pure compounds of strontium and barium. The molecular structures of [(thf)3Mg(C<img>C<img>SiMe3)2] (1b) and [(thf)3Ca(µ<img>C<img>C<img>SiMe3)I]2 (2a) have been determined by single-crystal X-ray diffraction.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117256"},"PeriodicalIF":2.4,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531445","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

Magnesiation and calciation of CH acidic N-alkyl imidazoles 镁化和煅烧 CH 酸性 N-烷基咪唑

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-12 DOI: 10.1016/j.poly.2024.117255

Bibian Okokhere-Edeghoghon, Michael S. Hill, Mary F. Mahon

{"title":"Magnesiation and calciation of CH acidic N-alkyl imidazoles","authors":"Bibian Okokhere-Edeghoghon, Michael S. Hill, Mary F. Mahon","doi":"10.1016/j.poly.2024.117255","DOIUrl":"10.1016/j.poly.2024.117255","url":null,"abstract":"<div><div>The reactivity of β-diketiminato alkylmagnesium, hydridomagnesium and hydridocalcium bases toward 1-methylimidazole, 1-tert-butylimidazole and 1-methylbenzimidazole enables the C-magnesiation and calciation of this family of N-heterocyclic molecules. Although 1-methylimidazole, 1-tert-butylimidazole, and 1-methylbenzimidazole are deprotonated at their C-2 positions by both the magnesium alkyl and hydride derivatives, these reagents can also leverage a level of regiodivergent kinetic discrimination and resultant C-4 metallation. In contrast to the straightforward C-2-deprotonation of 1-methylbenzimidazole provided by the magnesium hydride, a rapid cascade of apparent deprotonation, imidazole ring opening and twofold C<img>C coupling was induced by the analogous calcium reagent. This process provides a tricalcium species comprising an unprecedented trianionic unit, which may be considered as a trimethylenemethane dianion isostere equipped with a pendent amide donor. While attempted boron functionalisation of the imidazolyl anions of the magnesium derivatives of 1-methylimidazole and 1-methylbenzimidazole with pinacolborane (HBpin) was unsuccessful, the 1-tert-butylimidazolyl analogue provided the C-2-borylated product irrespective of the position of initial C-2 or C-4 deprotonation. Although the calcium congeners resulting from 1-methylimidazole and 1-tert-butylimidazole were deduced to form similarly borylated products, study of their onward reactivity was prevented by their instability toward Schlenk-type redistribution in solution.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117255"},"PeriodicalIF":2.4,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445270","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