Journal of Chemical Research-s最新文献_第9页

The xanthate route to six-membered carbocycles 黄原药生成六元碳环的途径

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221088194

S. Zard

引用次数: 0

Construction of a supramolecular framework consisting of cucurbit[8]uril and 1-(4-methoxyphenyl)piperazine 瓜[8]脲与1-(4-甲氧基苯基)哌嗪超分子结构的构建

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221106398

Jun Zheng, Lin Zhang, Yuhe Chen, Yue Ma, Xue Dai, L. Shi, Yanli Lu, Xinan Yang, P. Ma

引用次数: 0

Verbascoside extracted from Clerodendrum inerme: A natural monomer for the fabrication of a sensitive electrochemical Cu(II) sensor 一种用于制备电化学灵敏铜(II)传感器的天然单体

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221096596

Minh-Trong Tran, H. V. Tran

引用次数: 1

Discovery of an SphK1 inhibitor: A hybrid approach involving a receptor–ligand-complex-based pharmacophore and docking-based virtual screening SphK1抑制剂的发现:基于受体-配体复合物的药效团和基于对接的虚拟筛选的混合方法

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221089222

Tiandi Ding, HaiJiao Chen, Yan Li, Ying Li, Y.. Zhi, Zhiqiang Qu, Qiang Sun, Qingqiang Yao, Bo Liu

{"title":"Discovery of an SphK1 inhibitor: A hybrid approach involving a receptor–ligand-complex-based pharmacophore and docking-based virtual screening","authors":"Tiandi Ding, HaiJiao Chen, Yan Li, Ying Li, Y.. Zhi, Zhiqiang Qu, Qiang Sun, Qingqiang Yao, Bo Liu","doi":"10.1177/17475198221089222","DOIUrl":"https://doi.org/10.1177/17475198221089222","url":null,"abstract":"Sphingosine kinase is a lipid kinase that catalyzes the phosphorylation of sphingosine to sphingosine-1-phosphate. Sphingosine-1-phosphate is a bioactive lipid that regulates biological processes. The overexpression of sphingosine kinases is related to a variety of pathophysiological conditions. For example, SphK1 has been shown to be highly expressed in various cancer cells including ovarian, cervical, colon, stomach, lung, and brain cancer. Inhibition of sphingosine kinases is a promising way to treat diseases such as cancer. Through computer-aided drug design, we have discovered a new SphK1 inhibitor named Amb30572637 (SAMS10). In this report, we describe the discovery process and biological characteristics. In biochemical experiments, SAMS10 shows a prominent inhibitory effect on SphK1, with an IC50 value of 9.8 μM. Subsequent MTT experiments show that SAMS10 has anticancer effects toward A549, SKVO3, A375, and LOVO cell lines and has essentially no cytotoxicity against the healthy cell L929. SAMS10 has significant inhibitory activity against the A549 and LOVO cell lines, with IC50 values of 14.64 and 14.48 μM, respectively. It belongs to a moderately active SphK1 inhibitor with lower anticancer activity than the control compound cisplatin, but the effect of SAMS10 toward SphK1 and its anticancer activity indicate that it is a promising lead compound for the development of effective SphK1 anticancer inhibitors.","PeriodicalId":15318,"journal":{"name":"Journal of Chemical Research-s","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88314825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Combining classical molecular docking with self-consistent charge density-functional tight-binding computations for the efficient and quality prediction of ligand binding structure 结合经典分子对接与自洽电荷密度功能紧密结合计算，实现配体结合结构的高效、高质量预测

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221101999

Amar Y. Al-Ansi, Haorui Lu, Zijing Lin

引用次数: 0

Synthesis, spectral analysis, and theoretical investigations of diphenyl fumarate 富马酸二苯酯的合成、光谱分析及理论研究

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221085550

M. You, Weiqiang Liao, Genlai Zhou, Yihui Bai

{"title":"Synthesis, spectral analysis, and theoretical investigations of diphenyl fumarate","authors":"M. You, Weiqiang Liao, Genlai Zhou, Yihui Bai","doi":"10.1177/17475198221085550","DOIUrl":"https://doi.org/10.1177/17475198221085550","url":null,"abstract":"Diphenyl fumarate is synthesized from maleic anhydride and phenol under solvent-free conditions. The structure of the product is characterized by FTIR, 1H NMR, and 13C NMR. The molecular structure is optimized using the density functional theory approach at the B3LYP/6-311G(d,p) level and the structural parameters are analyzed. Theoretical vibrational frequencies are investigated at the same level; the 1H NMR and 13C NMR are simulated using the default gauge-independent atomic orbital method at the B3LYP/6-31G(d) level and the solvation model density implicit continuum solvation model for chloroform; chemical shifts are scaled using scaling factors available on the cheshirenmr.info website (accessed 12 September 2021). In addition, the UV-Vis absorption and fluorescence emission are simulated using the time-dependent method at the PBE38/6-311G(d,p) level. All the calculated spectral values are compared with the experimental data. A generally good agreement between the experimental and theoretical results is found. The results reveal diphenyl fumarate as a candidate substrate for small-molecule organic fluorophores with a large Stokes shift. This work provides a detailed experimental and theoretical study on the structural and spectral properties of diphenyl fumarate, and thus provides proof for the novel applications of diphenyl fumarate and its derivatives.","PeriodicalId":15318,"journal":{"name":"Journal of Chemical Research-s","volume":"302 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88208821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

CORRIGENDUM to “Atomic polarizability: A periodic descriptor” “原子极化:一个周期描述符”的勘误表

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221095958

引用次数: 0

Application of metalloporphyrin sensitizers for the treatment or diagnosis of tumors 金属卟啉增敏剂在肿瘤治疗和诊断中的应用

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221090914

Hongyu Luo, Wenmei Yu, Si Chen, Zhenyu Wang, Zejie Tian, Jun He, Yunmei Liu

引用次数: 0

Obtaining elemental sulfur for Martian sulfur concrete 为火星硫磺混凝土获取单质硫

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221080729

A. Barkatt, M. Okutsu

{"title":"Obtaining elemental sulfur for Martian sulfur concrete","authors":"A. Barkatt, M. Okutsu","doi":"10.1177/17475198221080729","DOIUrl":"https://doi.org/10.1177/17475198221080729","url":null,"abstract":"A potential candidate material for the construction of Mars habitats is concrete made from the Martian regolith and sulfur extracted from the regolith itself. Sulfur concrete, which has excellent mechanical properties, can be prepared at a low temperature (<150 °) and without water (unlike Portland-cement concrete). The surface of Mars has a much higher concentration of sulfur than those of the Earth, the Moon, or the asteroids. Sulfur on Mars, however, exists not as elemental sulfur—which is needed in concrete production—but as sulfates (usually hydrated) and sulfides. This paper surveys thermochemical and electrochemical methods that might be used to produce elemental sulfur from its compounds contained in the minerals on Mars. Possible methods include chemical or electrochemical oxidation or decomposition of sulfides, which include sulfides that exist naturally on Mars as well as sulfides that are produced via chemical or electrochemical reduction of sulfates. Some of the methods to obtain elemental sulfur—such as chemical or electrochemical oxidation or decomposition of metal sulfides or hydrogen sulfide—have already been demonstrated. The methods of producing elemental sulfur from sulfur-containing minerals on Mars will have the added benefit of generating byproducts (e.g. water, hydrogen, oxygen, and metals) that are useful for explorations of the Red Planet. In the future, chemical processes for the production of elemental sulfur may also have important industrial applications on Earth.","PeriodicalId":15318,"journal":{"name":"Journal of Chemical Research-s","volume":"127 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75271852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

Preparation and properties of allyl ether-based polycarboxylate superplasticizer with short-branched chains modified by nano-silica 纳米二氧化硅改性短支链烯丙基聚羧酸酯高效减水剂的制备与性能研究

Journal of Chemical Research-s Pub Date : 2022-03-01 DOI: 10.1177/17475198221091903

Lei Qiu, Chunfeng Mao, Jiaqi Zhang, Yanyun Wang, S. Ge, Rundong Wang, Yuzhong Huang, Yuming Zhou

{"title":"Preparation and properties of allyl ether-based polycarboxylate superplasticizer with short-branched chains modified by nano-silica","authors":"Lei Qiu, Chunfeng Mao, Jiaqi Zhang, Yanyun Wang, S. Ge, Rundong Wang, Yuzhong Huang, Yuming Zhou","doi":"10.1177/17475198221091903","DOIUrl":"https://doi.org/10.1177/17475198221091903","url":null,"abstract":"The combination of nanoparticles and polycarboxylate ether superplasticizers is expected to simultaneously improve the durability and mechanical properties of mortar and concrete. However, the uniform dispersion of nanoparticles in cement materials has always been a difficult challenge. In this paper, nanoparticles are modified with surfactants to provide a research direction for better dispersion of nanoparticles in cementitious materials. Modified allyl ether polycarboxylate superplasticizer with short-branched chains was synthesized from acrylic acid and allyl glycidyl ether. Nano-silica/polycarboxylate ether was obtained by grafting nano-silica onto polycarboxylate ether molecular chains through intermolecular dehydration, thus achieving a homogeneous dispersion of nano-silica in the cementitious material. The results show that nano-silica/polycarboxylate ether has better dispersibility in cement matrix and strong clay resistance, which compensates for the poor dispersion of polycarboxylate ether synthesized from conventional polyethylene glycol graft chains in the presence of clay impurities.","PeriodicalId":15318,"journal":{"name":"Journal of Chemical Research-s","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79275256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0