Croatica Chemica Acta最新文献_第3页

Some Microstructural Properties of Zinc Borosilicate Glass as a Possible Matrix in the Immobilization of Various Wastes 硼硅酸锌玻璃作为各种废物固定化基质的一些微观结构特性

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3574

S. Musić, M. Marciuš, S. Krehula, S. Popović, E. Kuzmann, Z. Homonnay

引用次数: 0

Synthesis of Novel Benzamide- piperazine-sulfonamide Hybrids as Potential Anticancer Agents 新型苯甲酰胺-哌嗪磺酰胺类潜在抗癌药物的合成

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3535

B. Ramalingeswara Rao, Mohana Rao Katiki, Dileep Kommula, S. Narayanan, R. J. Anto, M. Murty

引用次数: 1

1,2-Αnnulated Adamantane Heterocyclic Derivatives as Anti-Influenza Α Virus Agents 1,2-Αnnulated金刚烷杂环衍生物抗流感Α病毒制剂

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3540

Vasiliki Pardali, Erofili Giannakopoulou, Athina Konstantinidi, A. Kolocouris, Grigoris Zoidis

{"title":"1,2-Αnnulated Adamantane Heterocyclic Derivatives as Anti-Influenza Α Virus Agents","authors":"Vasiliki Pardali, Erofili Giannakopoulou, Athina Konstantinidi, A. Kolocouris, Grigoris Zoidis","doi":"10.5562/cca3540","DOIUrl":"https://doi.org/10.5562/cca3540","url":null,"abstract":"In this report we review our results on the development of 1,2-annulated adamantane heterocyclic derivatives and we discuss the structure-activity relationships obtained from their biological evaluation against influenza A virus. We have designed and synthesized numerous potent 1,2-annulated adamantane analogues of amantadine and rimantadine against influenza A targeting M2 protein the last 20 years. For their synthesis we utilized the key intermediates 2-(2-oxoadamantan-1-yl)acetic acid and 3-(2-oxoadamantan-1-yl)propanoic acid, which were obtained by a simple, fast and efficient synthetic protocol. The latter involved the treatment of protoadamantanone with different electrophiles and a carbon-skeleton rearrangement. These ketoesters offered a new pathway to the synthesis of 1,2-disubstituted adamantanes, which constitute starting materials for many molecules with pharmacological potential, such as the 1,2-annulated adamantane heterocyclic derivatives. To obtain additional insight for their binding to M2 protein three structurally similar 1,2-annulated adamantane piperidines, differing in nitrogen position, were studied using molecular dynamics (MD) simulations in palmitoyl-oleoyl-phosphatidyl-choline (POPC) hydrated bilayers.","PeriodicalId":10822,"journal":{"name":"Croatica Chemica Acta","volume":" ","pages":""},"PeriodicalIF":0.3,"publicationDate":"2019-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.5562/cca3540","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48712813","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}

引用次数: 10

NMR Spectroscopy as a Tool for Studying Asphaltene Composition 核磁共振波谱作为研究沥青质组成的工具

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3543

Jelena Parlov Vuković, P. Novak, Tomislav Jednačak

引用次数: 7

A Computational Study of 2-(chloromethyl)oxirane Ring Opening by Bromide and Acetate Anions Considering Electrophilic Activation with Cations of Alkali Metals 考虑碱金属阳离子亲电活化的溴离子和醋酸离子开2-(氯甲基)氧环的计算研究

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/CCA3505

K. Yutilova, Yuliia Bespal’ko, E. Shved

引用次数: 3

GC-MS Modified Quechers Method for Multiresidue Pesticide Determination in Red Wine GC-MS改进Quechers法测定红酒中多种农药残留

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3552

Maja Pelajić, I. Pelajić, D. Pavlović, D. V. Čepo

引用次数: 1

A Strong Link Between Organic Chemistry and Chemical Crystallography Started a Century Ago 有机化学和化学晶体学之间的紧密联系始于一个世纪以前

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3534

B. Kojić-Prodić, K. Molčanov

{"title":"A Strong Link Between Organic Chemistry and Chemical Crystallography Started a Century Ago","authors":"B. Kojić-Prodić, K. Molčanov","doi":"10.5562/cca3534","DOIUrl":"https://doi.org/10.5562/cca3534","url":null,"abstract":"The article sheds light on some historical crossings of organic chemistry and chemical crystallography. It connects past and present bringing into the focus Prof. Kata Mlinarić-Majerski’s research. An impact of structural chemistry on organic synthesis and reactivity is shown. X-ray structure analysis was established as a unique method to determine the composition and architecture of synthetic and natural organic molecules, already in the second decade of the last century; some of historical and scientific milestones are shown. Numerous controversies were solved, when intriguing molecular structures had been determined and the nature of chemical bond was clarified. An absolute structure (chirality) determination using an anomalous dispersion of X-rays was an important step forward, particularly in pharmaceutical industry. Structural data provided by X-ray crystallography, stored by Cambridge Structural Data Centre have been of great impact on many areas of science. They are closely related to intra- and intermolecular forces and structure/function correlations directing us to synthesis of compounds with designed properties. The developments of supramolecular chemistry, crystal engineering, materials science, and most of all of molecular machines have been assisted by chemical crystallography. The essay does not aim to review the complete scientific opus of Prof. K. Mlinarić-Majerski but it is focused on some of the highlights of her research. The interdisciplinary approach in her research is related to the use of X-ray structural analysis to define molecular architecture, conformational chirality, conformational isomerism, and get insight into reaction paths, interactions governing molecular assembling, and to recognise chemical properties of new compounds. In these researches the X-ray crystallographers were involved.","PeriodicalId":10822,"journal":{"name":"Croatica Chemica Acta","volume":" ","pages":""},"PeriodicalIF":0.3,"publicationDate":"2019-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.5562/cca3534","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43853792","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}

引用次数: 0

From Hydrogen Peroxide-Responsive Boronated Nucleosides Towards Antisense Therapeutics – A Computational Mechanistic Study 从过氧化氢反应性硼化核苷到反义治疗-计算机制研究

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3592

Tana Tandarić, L. Hok, R. Vianello

{"title":"From Hydrogen Peroxide-Responsive Boronated Nucleosides Towards Antisense Therapeutics – A Computational Mechanistic Study","authors":"Tana Tandarić, L. Hok, R. Vianello","doi":"10.5562/cca3592","DOIUrl":"https://doi.org/10.5562/cca3592","url":null,"abstract":"We used a combination of MD simulations and DFT calculations to reveal the precise chemical mechanism underlying the conversion of boronated nucleosides to natural nucleosides in the presence of hydrogen peroxide, which was recently experimentally demonstrated by Morihiro and Obika et al. (Chem. Sci. 2018, 9, 1112). Our results show that this process is initiated by the H2O2 deprotonation to a base concerted with the nucleophilic attack of the resulting OOH– anion onto the boron atom as the rate-limiting step of the overall transformation. This liberates a free base, followed by the 1,2-rearrangement to the C–OOH– adduct. Lastly, breaking of the O–O bond within the peroxide moiety cleaves the boron–carbon bond, giving boronic acid ester and the matching ketone as the final products. The obtained reaction profiles successfully interpret a much higher conversion rate of the thymine derivative over its guanine analogue, and rationalize why t-Bu-hydroperoxide is hindering the conversion, thus placing both aspects in firm agreement with experiments. The offered insight represents a promising tool for the future synthetic approaches of stimuli-responsive biomolecules, especially chemically caged prodrug-type nucleic acid therapeutics, bearing significant importance due to their application potential in diagnostics and therapy of various genetic disorders.","PeriodicalId":10822,"journal":{"name":"Croatica Chemica Acta","volume":" ","pages":""},"PeriodicalIF":0.3,"publicationDate":"2019-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.5562/cca3592","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46954320","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}

引用次数: 2

Computational Study of Electronic Influence of Guanidine Substitution on Diels-Alder Reactions of Heterocyclic Dienes 胍取代对杂环二烯Diels-Alder反应电子影响的计算研究

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3570

I. Antol, Luka Barešić, Z. Glasovac, D. Margetić

引用次数: 4

Supramolecular Architecture of Chloranilate Salts with Organic Cations 含有机阳离子氯苯甲酸盐的超分子结构

IF 0.3 4区化学

Croatica Chemica Acta Pub Date : 2019-07-29 DOI: 10.5562/cca3537

K. Molčanov, M. Jurić, Lidija Androš Dubraja

引用次数: 0