Journal of Chemical Sciences最新文献_第10页

Efficient one-pot process for synthesis of antiviral drug amantadine hydrochloride 抗病毒药物盐酸金刚烷胺的高效一步法合成工艺

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-15 DOI: 10.1007/s12039-024-02275-5

Vilas Sudrik, Dnyaneshwar Karpe, Manohar Suryawanshi, Dattatraya Ukale, Arjun Bodkhe, Shamrao Lawande

引用次数: 0

A novel water-soluble quinoxalino[2,3-a] phenazine-based organic NIR photothermal agent for cancer phototherapy application 一种新型水溶性喹喔啉并[2,3-a]吩嗪基有机近红外光热剂在癌症光疗中的应用

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-09 DOI: 10.1007/s12039-024-02262-w

Siqi Liu, Xu Zhao, Hongying Ding, Liuyi Yang, Meng Zhao, Gaolei Xi, Tao Jia

引用次数: 0

Synthesis and characterization of new intrinsic self-healing hydroxyl-terminated polybutadiene (HTPB) functionalized with 2-ureido-4-pyrimidinone 用 2-ureido-4-primyidinone 功能化的新型本征自愈合羟基封端聚丁二烯 (HTPB) 的合成与表征

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-07 DOI: 10.1007/s12039-024-02268-4

Mohsen Kazazi, Mehran Hayaty, Ali Mousaviazar

{"title":"Synthesis and characterization of new intrinsic self-healing hydroxyl-terminated polybutadiene (HTPB) functionalized with 2-ureido-4-pyrimidinone","authors":"Mohsen Kazazi, Mehran Hayaty, Ali Mousaviazar","doi":"10.1007/s12039-024-02268-4","DOIUrl":"10.1007/s12039-024-02268-4","url":null,"abstract":"<div><p>The unique properties of hydroxyl-terminated polybutadiene (HTPB) make it suitable for use in various fields. Because it is impossible to use external factors to repair the damage caused by HTPB polymer in all places, it is very useful to create intrinsic self-healing properties. In this study, HTPB polymer became intrinsically self-healing during three stages of hydrobromination, amination, and the addition of 2-ureido-4-pyrimidinone groups. ATR and NMR analysis confirmed the formation of intermediates and the final self-healing compound. Also, DSC analysis showed that the glass transition temperature of the resin, which is its most important feature, has not changed. After self-healing HTPB was synthesized, this resin was mixed with isophorone diisocyanate and coated on a glass slide. The cured polyurethane coating was scratched, and an optical microscope monitored the healing process for 24 h. The corrosion test of metal plates confirmed the creation of self-healing properties in the resin. The places of scratches created on the control sample were rusted in the sodium chloride solution, while the plates with modified resin coating did not show this issue.</p><h3>Graphical Abstract</h3><p>HTPB polymer becomes intrinsically self-healing during three stages of hydrobromination, amination, and the addition of 2-ureido-4-pyrimidinone groups. These groups have a great tendency to form hydrogen bonds and give intrinsic self-healing properties to the resin. Self-healing HTPB can repair damage without the need for an external agent.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885698","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

Molecular docking of biologically active vanadium(III) hydroxamates: Synthesis, structural aspects, electrochemical and thermal behavior 具有生物活性的钒（III）羟基酰胺的分子对接：合成、结构、电化学和热行为

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-05 DOI: 10.1007/s12039-024-02274-6

Sonika Sharma, Shubham Sharma, Maridula Thakur, Meena Kumari

{"title":"Molecular docking of biologically active vanadium(III) hydroxamates: Synthesis, structural aspects, electrochemical and thermal behavior","authors":"Sonika Sharma, Shubham Sharma, Maridula Thakur, Meena Kumari","doi":"10.1007/s12039-024-02274-6","DOIUrl":"10.1007/s12039-024-02274-6","url":null,"abstract":"<div><p>Microbial resistance is a growing threat to all of us worldwide. The need for rapid pharmaceutical solutions is a challenge for chemists. Computer-aided tools and molecular docking provide a speedy root for designing and investigating new metal-based drugs. Given this, the tris(hydroxamato)vanadium(III) complexes of composition [V(HL<sup>1–2</sup>)<sub>3</sub>] (I, II) (HL<sup>1</sup> <span>(=)</span> 4-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub>CONHO<sup>−</sup>; HL<sup>2</sup> <span>(=)</span> 2-Cl-4-NO<sub>2</sub>C<sub>6</sub>H<sub>3</sub>-CONHO<sup>−</sup>) have been synthesized by the reactions of VCl<sub>3</sub> with three equivalents of different potassium hydroxamate ligands in dry methanol. Elemental analyses, molar conductivity, molecular weight determination, magnetic moment measurements and IR, UV-Vis spectral studies, and mass spectrometry have characterized complexes. The magnetic moment and electronic spectra are consistent with the +3 oxidation state of vanadium. Based on physicochemical and spectral techniques, a distorted octahedral geometry around vanadium has been proposed for complexes. The electrochemical behavior of complexes studied by cyclic voltammetry has displayed a quasi-reversible V<sup>IV</sup>/V<sup>III</sup> redox couple. Molecular docking studies were conducted against the Klebsiella pneumoniae modA protein; complexes showed higher binding free energies than free ligands, displaying efficient binding at the protein groove. Therefore, the MIC method has evaluated free ligands and complexes for <i>in vitro</i> antimicrobial activity against bacteria and fungi.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885788","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

Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling 作为 DNA 回旋酶抑制剂和抗氧化剂的腙类似物：结构-活性关系和药效学建模

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-03 DOI: 10.1007/s12039-024-02264-8

Ouafa Dammene Debbih, Wissam Mazouz, Ouided Benslama, Bachir Zouchoune, Ilhem Selatnia, Rafika Bouchene, Assia Sid, Sofiane Bouacida, Paul Mosset

{"title":"Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling","authors":"Ouafa Dammene Debbih, Wissam Mazouz, Ouided Benslama, Bachir Zouchoune, Ilhem Selatnia, Rafika Bouchene, Assia Sid, Sofiane Bouacida, Paul Mosset","doi":"10.1007/s12039-024-02264-8","DOIUrl":"10.1007/s12039-024-02264-8","url":null,"abstract":"<div><p>In this paper, we report the synthesis and the structure–activity relationship study of three hydrazone analogs; the <i>Schiff</i> base hydrazone SBH and 2, 4-dinitrophenylhydrazones H1 & H2 derived from (<i>E</i>)-chalcones, to identify the active fragment of each structure. This identification has been carried out following <i>in vitro</i> biological evaluation, which revealed that the analogs H1 and H2 showed significant antibacterial activity due to their (<i>E</i>)-chalcone fragments characterized by proton NMR data and demonstrated by the docked view with emphasis on the involvement of these moieties in the interaction with the DNA gyrase, and thus contributes to the pharmacophore modeling. At the same time, SBH exhibited the highest free radical DPPH scavenging power associated with hydrogen bonding and conjugated push−pull chromophores, which were elucidated by reported vibrational assignments and absorption spectra. The DFT optimizations gave rise to non-planar and distorted structures around the hydrazone group with comparable geometrical parameters. The chemical descriptors predict comparable biological activities, while the BDE necessary for the H-abstraction indicated the best antioxidant activity for the <i>Schiff</i> base hydrazone SBH compound.</p><h3>Graphical abstract</h3><p>2, 4-Dinitrophenylhydrazone analogs with (<i>E</i>)-chalcone and/or push-pull moieties were synthesized and characterized. The <i>in-vitro</i> and <i>in-silico</i> studies were carried out both to find the structure-activity relationship and to model the pharmacophore.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885988","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

Emphasized DFT, DNA binding, and electrochemical studies of hybrid 1,3,4-thiadiazole-linked chalcone confined via a sulfur bridge 通过硫桥限制杂交 1,3,4-噻二唑连接查尔酮的 DFT、DNA 结合和电化学研究

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-03 DOI: 10.1007/s12039-024-02265-7

Vinuta Kamat, N R Bhavya, Boja Poojary, Veerabhadragouda B Patil, Golla Ramesh, M Mahendra

引用次数: 0

Deoxygenation of sulfoxides using D-camphorsulfonic acid as an efficient reducing agent under metal and additive-free conditions 在不含金属和添加剂的条件下，使用 D-樟脑磺酸作为高效还原剂对硫氧化物进行脱氧处理

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-03 DOI: 10.1007/s12039-024-02261-x

Asha Joshi, Sandeep Singh, Saroj Ranjan De

{"title":"Deoxygenation of sulfoxides using D-camphorsulfonic acid as an efficient reducing agent under metal and additive-free conditions","authors":"Asha Joshi, Sandeep Singh, Saroj Ranjan De","doi":"10.1007/s12039-024-02261-x","DOIUrl":"10.1007/s12039-024-02261-x","url":null,"abstract":"<div><p>A novel strategy for the chemoselective conversion of sulfoxides to sulfide utilizing D-camphorsulfonic acid (D-CSA) as a reducing reagent has been developed under metal and additive-free conditions. A variety of sulfoxides such as alkyl–aryl, allyl–aryl, benzyl–aryl, aryl–ethyl sulfoxides have been effectively utilized to achieve the corresponding reduced products in good to excellent yields under mild conditions without any additive. The proposed method offers a practical solution for the deoxygenation of sulfoxides, which has potential applications in various fields such as pharmaceuticals, materials science, and organic synthesis.</p><h3>Graphical abstract</h3><p>A novel strategy for the chemoselective deoxygenation of diverse sulfoxides without metal and additive has been disclosed using D-camphorsulfonic acid (D-CSA) as the reducing agent. The reaction proceeds under mild conditions to afford the sulphides in moderate to good yields with great tolerance of diverse functional groups.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885786","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

Mapping of DNA base-pair sequence from breathing dynamics of hetero-polymeric DNA: A genetic algorithm-based study 从异质聚合 DNA 的呼吸动力学绘制 DNA 碱基对序列图：基于遗传算法的研究

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-04-25 DOI: 10.1007/s12039-024-02266-6

Srijeeta Talukder

{"title":"Mapping of DNA base-pair sequence from breathing dynamics of hetero-polymeric DNA: A genetic algorithm-based study","authors":"Srijeeta Talukder","doi":"10.1007/s12039-024-02266-6","DOIUrl":"10.1007/s12039-024-02266-6","url":null,"abstract":"<div><p>A strategy to obtain the DNA base-pair sequence is proposed from the information of the time series data of the size fluctuations (breathing) of local denaturation zones (bubbles). In one of the previous publication of the author,<sup>1</sup> it was shown how the DNA stability parameters were evaluated from an equilibrium distribution profile of bubble opening for a known sequence of heteropolymeric DNA. This paper attempts to know whether the reverse could be done, i.e., by knowing the stability parameters and the distribution profile for an unknown DNA sequence, whether the proper base-pair sequence can be evaluated or not. To get the DNA sequence, a non-trivial search process has been used. The problem has been cast as one of optimization problem and stochastic optimizer Genetic Algorithm has been used to optimize the DNA sequence in order to reach the correct or objective equilibrium distribution profile. We have tested the strategy for three DNA sequences, L33B9, L42B18 and the promoter sequence of the T7 bacteriophage.</p><h3>Graphical abstract</h3><p>The DNA base pair sequence could be obtained from the information of the time series data of the size fluctuations (breathing) of local denaturation zones (bubbles). The problem has been cast as one of optimization problem and stochastic optimizer Genetic Algorithm.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140657335","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

ZnO–Co3O4 nanocomposite as efficient heterogeneous catalyst for the ultrasound-assisted facile multicomponent synthesis of benzo[g]chromene derivatives ZnO-Co3O4 纳米复合材料作为超声辅助简便多组分合成苯并[g]色烯衍生物的高效异相催化剂

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-04-25 DOI: 10.1007/s12039-024-02269-3

Shruti Jain, Shubha Jain

{"title":"ZnO–Co3O4 nanocomposite as efficient heterogeneous catalyst for the ultrasound-assisted facile multicomponent synthesis of benzo[g]chromene derivatives","authors":"Shruti Jain, Shubha Jain","doi":"10.1007/s12039-024-02269-3","DOIUrl":"10.1007/s12039-024-02269-3","url":null,"abstract":"<div><p>A highly remarkable characteristic of ZnO–Co<sub>3</sub>O<sub>4</sub> nanocomposite (NC) has been explored as a heterogeneous catalyst for synthesizing organic heterocyclic compounds. An array of benzo[g]chromene (BgC) derivatives have been synthesized using ZnO–Co<sub>3</sub>O<sub>4</sub> NC via ultrasound-assisted multicomponent reaction of various aromatic aldehydes, malononitrile, and 2-hydroxy-1,4-naphthoquinone in ethanol as solvent at room temperature. The NC was easy to synthesize using a simple chemical co-precipitation method, which exhibited brilliant catalytic activity with excellent product yields and reusability for up to six runs. These are small particles compared to ZnO NPs due to the surface modification by the Co<sup>+2</sup> and Co<sup>+3</sup> ions, thus giving a large surface area (23.979 m<sup>2</sup>/g), making it an efficient catalyst. They have a substantially high negative zeta potential value (−35.03 mV) arising from the surface charges of the catalyst, which are directly related to the catalytic phenomenon, thus behaving as a Lewis base. Therefore, the greenest reaction condition has been realized for the synthesis of catalyst as well as BgCs due to its environmental friendliness, high efficiency, cost-effectiveness, and ease of operation.</p><h3>Graphical abstract</h3><p>A facile protocol is demonstrated using ZnO–Co<sub>3</sub>O<sub>4</sub> NC as an effective heterogeneous catalyst for the one-pot multicomponent synthesis of benzo[g]chromenes (BgCs) from the reaction of aromatic aldehydes <b>1</b>, malononitrile <b>2</b>, and 2-hydroxy-1,4-naphthoquinone <b>3</b> in ethanol under ultrasonication producing excellent yield in short reaction time (15 min). ZnO–Co<sub>3</sub>O<sub>4</sub> NC is synthesized <i>via</i> the chemical co-precipitation method.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140656323","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

Effect of boron halogenation on dihydrogen bonds: A quantum mechanical approach 硼卤化对二氢键的影响：量子力学方法

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-04-13 DOI: 10.1007/s12039-024-02258-6

Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan

{"title":"Effect of boron halogenation on dihydrogen bonds: A quantum mechanical approach","authors":"Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan","doi":"10.1007/s12039-024-02258-6","DOIUrl":"10.1007/s12039-024-02258-6","url":null,"abstract":"<div><p>Dihydrogen bond (DHB) interaction that exists in ammoniated metal borohydride systems is recognized as an effective intermediate step involved in the evolution of H<sub>2</sub> molecules. Mechanism of DHB formation and its electronic properties upon halogenations were explored for Mg(BH<sub>4</sub>)<sub>2</sub>·2NH<sub>3</sub>⋯M(BH<sub>3</sub>X) (where M = Li, Na, K, and X = H, F, Cl, and Br) systems using ab initio (MP2) and DFT (ωB97XD) calculations. The influence of halogens in varying the nature of the DHB that forms in Mg(BH<sub>4</sub>)<sub>2</sub>·2NH<sub>3</sub>⋯M(BH<sub>3</sub>X) complexes was explored with the Quantum Theory of Atoms In Molecule (QTAIM) analysis. Further, Energy decomposition analysis (EDA) was made to understand the strength of DHB interaction through the calculation of the <i>E</i><sub><i>disp</i></sub> term in interaction energy. The results obtained from EDA and QTAIM were found to correlate well with the structural parameter and the interaction energy values. This study reveals the influence of halogenations on tuning the electronic properties of DHB interaction in all the complexes. Our results suggest that the effective substitution of halogens in BH<sub>4</sub> molecule enhances DHB interaction, and the impact of halogenations on DHB has been revealed through QTAIM, EDA, Natural Bond Order (NBO), Non-covalent Interaction (NCI), and Bader charge analyses.</p><h3>Graphical abstract</h3>\u0000<ul>\u0000 <li>\u0000 <p>Dihydrogen bonds in ammine metal borohydride systems are responsible for its large hydrogen storage capacity.</p>\u0000 </li>\u0000 <li>\u0000 <p>This study reveals the DHB interaction found in the chosen Mg(BH<sub>4</sub>)2.2NH<sub>3</sub>⋯M(BH<sub>3</sub>X) systems and their property enhancement upon introducing halogens through QTAIM parameters.</p>\u0000 </li>\u0000 </ul><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140583243","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