☆ 4.6 Article

Synthesis and characterization of new complexes of nickel (II), palladium (II) and platinum(II) with derived sulfonamide ligand: Structure, DFT study, antibacterial and cytotoxicity activities

JOURNAL OF MOLECULAR STRUCTURE (2018)

期刊

JOURNAL OF MOLECULAR STRUCTURE

卷 1161, 期 -, 页码 345-355

出版社

ELSEVIER

DOI: 10.1016/j.molstruc.2018.02.057

关键词

Sulfonamide ligand; Complex; Structure; DFT; Biological activity

类别

Chemistry, Physical

向作者/读者索取更多资源

Protocol

Reagent

摘要

The synthesis, characterization and biological study of new nickel (II), palladium (II), and platinum (II) complexes with sulfamethoxazole ligand used in pharmaceutical field, were reported. [MLCl2]center dot nH(2)O is the general formula obtained for Pd(II) and Pt(II) complexes. These complexes have been prepared and characterized by elemental analysis, FTIR, (HNMR)-H-1 spectral, magnetic measurements, UV-Visible spectra, and conductivity. The DFT calculation was applied to optimize the geometric structure of the Pd(II) and Pt(II) complexes. A new single-crystal X-ray structure of the Ni(II) complex has been determined. It crystallized in monoclinic system with P 21/c space group and Z = 8. The invitro antibacterial activity of ligand and complexes against Escherichia coli, P. aeruginosa, Klebsiella pneumoniae, S. aureus, Bacillus subtilis species has been carried out and compared using agar-diffusion method. The Pd(II) and Pt(II) complexes showed a remarkable inhibition against bacteria tested. The invitro cytotoxicity assay of the complexes against three cell lines chronic myelogenous leukaemia (K562), human colon adenocarcinoma (HT-29) and breast cancer (MCF-7) was also reported. (C) 2018 Published by Elsevier B.V.

作者

我是这篇论文的作者

点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6

评分不足

次要评分

新颖性

-

重要性

-

科学严谨性

-

评价这篇论文

推荐

Article Biochemistry & Molecular Biology

Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors

Shoaib Khan, Hayat Ullah, Muhammad Taha, Fazal Rahim, Maliha Sarfraz, Rashid Iqbal, Naveed Iqbal, Rafaqat Hussain, Syed Adnan Ali Shah, Khurshid Ayub, Marzough Aziz Albalawi, Mahmoud A. Abdelaziz, Fatema Suliman Alatawi, Khalid Mohammed Khan

Summary: Alzheimer's disease is a significant global brain condition with ineffective and adverse drug treatments. Research has found that some new thiazole-bearing sulfonamide analogs have potent anti-Alzheimer's effects, with analog 1 showing the best activity.

MOLECULES (2023)

添加到收藏夹

Article Chemistry, Physical

Experimental and DFT studies of a novel Schiff base sulfonamide derivative ligand and its palladium (II) and platinum (IV) complexes: antimicrobial activity, cytotoxicity, and molecular docking study

Amal Bouzaheur, Afaf Bouchoucha, Karima Si Larbi, Sihem Zaater

Summary: This study reports the synthesis, characterization, and antimicrobial activity of a newly synthesized heterocyclic Schiff base sulfonamide derivative and its palladium (II) and platinum (IV) complexes. Experimental and theoretical calculations support the significant antimicrobial activity of the ligand and complexes, with the Pd(II) complex showing better activity against a specific bacteria strain than the ligand.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Synthesis, investigation of biological activities and theoretical studies of a novel hexaaza Schiff base ligand and its Ni(II) complex: X-ray crystal structure of the Ni(II) complex

Hassan Keypour, Azar Tafazzoli, Seyed Hamed Moazzami Farida, Molood Abdollahi-Moghadam, Robert William Gable

Summary: A new hexaaza Schiff base ligand with a piperazine ring was synthesized and characterized. A novel complex of the ligand with nickel was prepared and characterized, showing a distorted octahedral environment around the nickel ion. The anti-cancer activity and antioxidant property of the ligand and complex were evaluated, and the binding mode of the ligand to nickel ion was investigated using DFT calculations. Theoretical and experimental findings were in agreement.

INORGANIC CHEMISTRY COMMUNICATIONS (2023)

添加到收藏夹

Article Chemistry, Physical

New quinazolone derivatives: Synthesis, Spectroscopic, X-ray, DFT calculation and Biological activity studies

Rongrong Li, Yan Zhang, Yi Le, Li Liu, Guangju Zhao

Summary: Quinazolone is a heterocyclic scaffold with diverse biological activities, including antidiabetic, antithrombotic, antiviral, antibacterial, and antitumor properties. A new series of quinazolone derivatives, characterized by 1H-NMR, 13C-NMR, HRMS, FT-IR, and X-ray, were designed and synthesized. The density functional theory (DFT) calculation of compound 3f at the B3LYP/6-311 level was also studied. The antitumor activity of all synthesized compounds was evaluated using the MTT assay.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Chemistry, Physical

A hydrazine-bridged dinuclear ruthenium complex: Structural properties and biological activity

Digdem Erdener, Gokhan Dervisoglu, Fethi Ahmet Ozdemir, Zafer Serbetci, Namik Ozdemir, Osman Dayan

Summary: A new dimeric Ru(II) complex, C1, was synthesized by reacting hydrazine hydrate with [RuCl2(p-cymene)]2 dimer in dichloromethane. The C1 complex was structurally characterized using various techniques and theoretically analyzed using DFT techniques. Furthermore, the electrochemical and optical properties of the C1 complex were investigated, and it exhibited significant antibacterial activity and cell cytotoxicity against various cell lines.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Chemistry, Physical

New phenylisoxazole derivatives: Synthesis, spectroscopic, X-ray, IR, DFT calculation and biological activity studies

Yan Zhang, Zhiwu Long, Nian Rao, Yi Le, Li Liu, Longjia Yan

Summary: A series of new phenylisoxazole derivatives were designed and synthesized for the development of antitumor compounds. The final compounds were characterized through various analytical techniques. The structure and properties of one specific compound (5a) were further confirmed using FT-IR and X-ray single crystal diffraction (XRD). The antitumor activity of all compounds was evaluated against A549 cell using MTT assay.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

The study of EGFR-ligand complex electron property relationship with biological activity

Prateek Pathak, Vladislav Naumovich, Maria Grishina, Vladimir Potemkin

Summary: The present investigation estimated the electron properties of EGFR proteins-ligand complexes using AlteQ approach and established the relationship between electron properties and pharmacological activity. The study found that the inhibitory activity of EGFR is closely related to intermolecular contacts between protein and ligands.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

添加到收藏夹

Article Chemistry, Physical

A dithiocarbazate N,S Schiff base ligand with a long alkyl chain: Synthesis, characterization, DFT study and antimicrobial activity of its Ni(II) complex

Mst. Sabina Begum, Dipto Das, Ennio Zangrando, Shofiur Rahman, Abdullah Alodhayb, Mst. Khurshida Begum, Chan Miya Sheikh, Ryuta Miyatake, Md. Belayet Hossain Howlader, Md. Rabiul Karim, Md. Belal Chowdhury

Summary: The nickel(II) complex NiL2 was synthesized using the bidentate ligand S-hexyl-beta-N-(4-nitrobenzylidene)dithiocarbazate (HL) and characterized using various physicochemical techniques including single crystal X-ray diffraction. The metal complex exhibited increased fluorescence intensity compared to the free ligand. Analysis of the non-covalent interactions of the complex NiL2 was conducted using Hirshfeld surface analysis and density functional theory (DFT) calculations. The antibacterial activity of the ligand and complex against Escherichia coli and Klebsiella pneumoniae was found to be inactive.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Chemistry, Physical

DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity

Y. Sheena Mary, Y. Shyma Mary, Martin Kratky, Jarmila Vinsova, Cecilia Baraldi, Maria Cristina Gamberini

Summary: In this study, spectroscopic analysis, DFT studies, and surface enhanced Raman scattering of the antimicrobial bioactive molecule HDMB were conducted. Changes in intensity and enhancement variations for Raman and SERS bands were observed, along with changes in ring mode vibrations and orientation in SERS spectra. The molecular docking results showed binding affinity and interactions with receptors, supporting further studies in designing pharmaceutical applications for HDMB.

JOURNAL OF MOLECULAR STRUCTURE (2021)

添加到收藏夹

Article Chemistry, Physical

New pyrimidinothiophene derivatives: Synthesis, spectroscopic analysis, X-ray, DFT calculation, biological activity studies and ADMET prediction

Yuyu Ding, Yan Zhang, Longjia Yan, Li Liu

Summary: Pyrimidine is an essential component of the organism and has significant antibacterial and anticancer properties. A series of pyrimidinothiophene derivatives were synthesized based on the broadly activity of pyrimidine. The structures of the final compounds were analyzed using various techniques, including 1HNMR, 13CNMR, HRMS, single crystal X-ray diffraction, and FT-IR. The intermolecular interactions and contacts of compound 3e were quantified through Hirshfeld surface and 2D fingerprinting analysis. Density functional theory (DFT) calculation and ADMET evaluation were also performed.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Chemistry, Physical

Synthesis, crystal structure, theoretical studies and biological evaluation of nickel(II) complex derived from N2O2 tetradentate Schiff base

Naouel Boudraa, Rachida Assabaa, Nadir Ghichi, Douniazed Hannachi, Amel Djedouani, Khairedine Kraim, Imad Kashi, Aurelien Crouchet, Helen Stoeckli-Evans

Summary: In this study, the synthesis, characterization, and biological studies of a new Schiff base ligand and its nickel complex were reported. Various methods were used for characterization, and the biological activity of the nickel complex was predicted using software. Additionally, the structure, optical properties, and hyperpolarizabilities of the complexes were studied using computational methods.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Synthesis, Crystallographic Structure, Theoretical Analysis, Molecular Docking Studies, and Biological Activity Evaluation of Binuclear Ru(II)-1-Naphthylhydrazine Complex

Thomas Eichhorn, Franz Kolbe, Stefan Misic, Dusan Dimic, Ibrahim Morgan, Mohamad Saoud, Dejan Milenkovic, Zoran Markovic, Tobias Rueffer, Jasmina Dimitric Markovic, Goran N. Kaluderovic

Summary: Ruthenium(II)-arene complexes have attracted attention for their potential use in cancer therapy. Two new complexes were characterized by IR, NMR, and elemental analysis. The crystal structure and intramolecular interactions of one complex were determined using X-ray crystallography and Hirshfeld surface analysis. Theoretical analysis was performed on the cationic part of the complexes, and the chosen level of theory was validated by reproducing experimental spectra. The compounds exhibited radical scavenging activity and high activity against prostate and colon cancer cell lines.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Copper-zinc/chitosan complex hydrogels: Rheological, degradation and biological properties

Andrea Loncarevic, Zoran Malbasa, Marin Kovacic, Karla Ostojic, Ange Angaits, Zeljko Skoko, Joanna Szpunar, Inga Urlic, Gloria Gallego Ferrer, Anamarija Rogina

Summary: Polymer hydrogels crosslinked by therapeutic metal ions have gained attention for their unique properties. Chitosan hydrogels have been widely studied in biomedical applications. This study investigated the properties of bimetallic-chitosan complex hydrogels with different cupric and zinc ions content. The results showed changes in morphology, formation of bimetallic-chitosan aerogels, decreased swelling ability and increased shear modulus with higher Cu content, and a strong physical crosslink between metal ions and chitosan chains.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2023)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Silatrane-sulfonamide hybrids: Synthesis, characterization, and evaluation of biological activity

Sergey N. Adamovich, Igor A. Ushakov, Elizaveta N. Oborina, Alexander V. Vashchenko

Summary: A series of sulfonamide-bridged silatranes were synthesized and characterized in this study. Computational screening showed that these compounds have drug-like features and antimicrobial properties.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Synthesis, spectroscopic, structural, DFT and antibacterial studies of cyclometalated rhodium(III) complex based on morpholinedithiocarbamate ligand

Ghobad Mansouri, Masood Ghobadi, Behrouz Notash

Summary: In this study, the structural and spectroscopic properties of a cyclometalated Rh(III) complex were investigated using various techniques, with density functional theory providing comparative analysis. The complex exhibited strong antibacterial activity, especially when compared to its ligands.

INORGANIC CHEMISTRY COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Luminescence properties of lanthanide complexes-based molecular alloys

Roza Maouche, Sabrina Belaid, Belkacem Benmerad, Sofiane Bouacida, Stephane Freslon, Carole Daiguebonne, Yan Suffren, Guillaume Calvez, Kevin Bernot, Claire Roiland, Laurent Le Polles, Olivier Guillou

INORGANICA CHIMICA ACTA (2020)

添加到收藏夹

Article Chemistry, Analytical

Concentrations, Sources and Human Health Risk Assessment of 12 Dioxin-Like Polychlorinated Biphenyls (DL-PCBs) in the Urban Soils of Baraki, Algiers (Algeria) with Determination by Gas Chromatography-Tandem Mass Spectrometry (GC-MS/MS)

Rabia Benlaribi, Sebastien Schramm, Bryan Vincent, Safia Djebbar, Frederic Aubriet

ANALYTICAL LETTERS (2020)

添加到收藏夹

Article Environmental Sciences

Concentrations, distributions, sources, and risk assessment of polycyclic aromatic hydrocarbons in topsoils around a petrochemical industrial area in Algiers (Algeria)

Rabia Benlaribi, Safia Djebbar

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2020)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Synthesis, structural, thermal, Hirshfeld surface and DFT studies on a new hybrid compound: bis[4-(dimethylamino)pyridinium] tetrachloridomanganate(II)

Amina Khadri, Rafika Bouchene, Sofiane Bouacida, Assia Sid, Ibrahim A. Alswaidan, Ponnadurai Ramasami

JOURNAL OF COORDINATION CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

Structural, spectroscopic and thermal characterizations combined with DFT calculations and Hirshfeld analysis of a novel hydrogen-bonded complex: p-phenylenediammonium dinitrate

F. Berrah, F. Boursas, S. Bouacida, F. Ouannassi

JOURNAL OF MOLECULAR STRUCTURE (2020)

添加到收藏夹

Article Chemistry, Physical

Structural, spectral and thermal properties of a supramolecular assembly based on p-phenylenediamine and trichloroacetic acid: A combined experimental and computational study

F. Ouannassi, F. Berrah, F. Boursas, S. Bouacida

Summary: Single crystals of the p-phenylenediammonium bis(trichloroacetate) sesquihydrate compound (I) were grown using the slow evaporation method, and characterized by various spectroscopic techniques. The study also investigated the thermal behavior and intermolecular interactions in the compound, revealing the role of hydrogen bonds and chlorine-π interactions. Quantum chemical calculations were performed to analyze the molecular properties and UV-Vis spectra.

JOURNAL OF MOLECULAR STRUCTURE (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Mechanistic basis of breast cancer resistance protein inhibition by new indeno[1,2-b]indoles

Diogo Henrique Kita, Nathalie Guragossian, Ingrid Fatima Zattoni, Vivian Rotuno Moure, Fabiane Gomes de Moraes Rego, Sabrina Lusvarghi, Thomas Moulenat, Billel Belhani, Geraldo Picheth, Sofiane Bouacida, Zouhair Bouaziz, Christelle Marminon, Malika Berredjem, Joachim Jose, Marcos Brown Goncalves, Suresh V. Ambudkar, Glaucio Valdameri, Marc Le Borgne

Summary: A new generation of indeno[1,2-b]indole compounds were synthesized and tested as ABCG2 inhibitors, showing potent inhibition activity and ability to fully chemosensitize cancer cells. These compounds exert their effects by stimulating ABCG2 ATPase activity and stabilizing the protein structure.

SCIENTIFIC REPORTS (2021)

添加到收藏夹

Article Chemistry, Physical

A new praseodymium-based coordination polymers with 1,10-phenantroline and glutarate ligands: Synthesis, crystal structure and luminescent properties

Roza Maouche, Sabrina Belaid, Belkacem Benmerad, Sofiane Bouacida, Carole Daiguebonne, Yan Suffren, Olivier Guillou

Summary: The praseodymium-based coordination polymer has been synthesized and structurally characterized, exhibiting a complex structure with specific emission spectrum characteristics. The praseodymium cation is coordinated by various ligands, leading to unique optical properties in the crystal unit.

JOURNAL OF MOLECULAR STRUCTURE (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Efficient synthesis and antitumor activity of novel oxazaphosphinane derivatives: X-ray crystallography, DFT study and molecular docking

Rania Bahadi, Malika Berredjem, Billel Belhani, Seif-Eddine Djouad, Sofiane Bouacida, Tan Sothea Ouk, Yacine Laichi, Khaldoun Bachari, Rayenne Redjemia

Summary: A novel potentially biologically active oxazaphosphinane derivatives was synthesized and studied for its in vitro antitumor activity and ability to inhibit the Epidermal growth factor receptor (EGFR) therapeutic target.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

添加到收藏夹

Article Chemistry, Physical

New polymorph for Cd(II) chloro-bridged coordination polymer based on 3-aminopyrazin-2-carboxylic acid: Synthesis, structural characterization, Hirshfeld surface analysis, thermal properties and molecular docking study on the antifungal activity

Nour El Houda Guerah, Karima Zerrouki, Ouided Benslama, Jean-Claud Daran, Sofiane Bouacida, Rafika Bouchene

Summary: A new polymorph of cadmium (II) coordination polymers with different reaction conditions has been synthesized. The structures and properties of the polymorphs were analyzed using X-ray diffraction and chemical calculation methods, and their antifungal activities against yeast were evaluated.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Chemistry, Physical

Synthesis, in silico study (DFT, ADMET) and crystal structure of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2

Abdeslem Bouzina, Malika Berredjem, Sofiane Bouacida, Khaldoun Bachari, Christelle Marminon, Marc Le Borgne, Zouhair Bouaziz, Yousra Ouafa Bouone

Summary: A series of new sulfamoyloxyoxazolidinone (SOO) derivatives were synthesized and characterized. The chemical reactivity and geometrical characteristics of the compounds were studied using experimental and computational methods. Molecular docking simulation revealed the potential binding and inhibitory activity of an active SOO molecule against the main protease of SARS-CoV-2. Additionally, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the synthesized molecules were predicted.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Chemistry, Physical

Synthesis, structure characterization, spectral properties, DFT calculations, hirshfeld surface analysis, thermal stability and bioactivity of a new sulfamethoxazole zinc(II) complex

Imane Habila, Rafika Bouchene, Chahrazed Trifa, Fadila Berrah, Mouna Saoudi, Belkacem Benmerad, Mhamed Boudraa, Hocine Merazig, Sofiane Bouacida

Summary: This study reports the synthesis and characterization of a new sulfamethoxazole zinc(II) coordination complex. The crystal structure, intermolecular interactions, and antimicrobial activities of the complex were investigated using various spectroscopic and computational techniques.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Chemistry, Physical

An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies

Wassila Derafa, Djouhra Aggoun, Zakia Messasma, Selma Houchi, Sofiane Bouacida, Ali Ourari

Summary: This work explores the potential of a synthesized nickel complex as an inhibitor against the main protease (Mpro) of the recent emerging coronavirus disease (COVID-19). The structure, optical properties, and binding energy with Mpro of the nickel complex were analyzed using experimental and computational methods. The results indicate that the nickel complex has the potential to inhibit Mpro.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Chemistry, Physical

A convenient synthesis, in silico study and crystal structure of novel sulfamidophosphonates: Interaction with SARS-CoV-2

Rayenne Redjemia, Malika Berredjem, Ali Dekir, Malika Ibrahim-Ouali, Mohamed Aissaoui, Sofiane Bouacida, Abdeslem Bouzina, Rania Bahadi

Summary: A one-pot synthetic strategy was developed for the synthesis of novel sulfamidophosphonates via a three-component Kabachnik-Fields reaction using ultrasound irradiation. Seven organophosphorus derivatives were synthesized with high yields through this method. The synthesized compounds were characterized by various spectroscopic techniques and their binding mode with SARS-CoV2 was studied through docking analysis.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Crystallography

Synthesis, crystal structure, and thermal properties of poly[aqua(μ5-2,5-dicarboxybenzene-1,4-dicarboxylato)strontium]

Samia Mokhtari, Chahrazed Trifa, Sofiane Bouacida, Chaouki Boudaren, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Physical

Nine Cd2+ complexes containing 3,5-dimethylpyrazole and carboxylic acids: Synthesis, spectroscopic and crystallographic characterization

Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang

Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Investigation on photo-isomeric impurity of Roxadustat: Structure conformation, physicochemical characterization, interconversion feasibility and in vitro toxicological evaluation

Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana

Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Enhancing the optical, electrical, dielectric properties and antimicrobial activity of chitosan/gelatin incorporated with Co-doped ZnO nanoparticles: Nanocomposites for use in energy storage and food packaging

Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh

Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Unraveling non-covalent interactions in bis-chalcone: A crystallographic and theoretical studies

Ruchi Gaur

Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Hyaluronic acid drug conjugates for the treatment of skin hyperpigmentation

Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman

Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Molecular structures of eight hydrogen bond-mediated minoxidil adducts from different aryl acids

Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang

Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Nucleophilic transformation of 3-substituted-6,8-dimethylchromones with phenylhydrazine under various reaction conditions: Theoretical, spectroscopic characterization and in silico ADME studies

Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran

Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Synthesis, spectroscopic characterizations, DFT calculations and molecular docking studies of new quinoline-oxirane/piperidine/morpholine hybrids from quinoline gem-dicyanoepoxide

Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah

Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

A significantly fluorescence-enhanced probe for Al3+based on a new AIEgens Mn-based metal-organic frameworks

Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang

Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

One-pot cocrystallization of mononuclear and 1D cobalt(II) complexes based on flexible triclopyr and 2,2′-bipyridine coligands: Structural analyses, conformation comparison, non-covalent interactions and magnetic properties

Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang

Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Synthesis and characterization of supramolecular assembly probenecid cocrystal

Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang

Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Water soluble spiropyran for Hg2+sensing in water

Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa

Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Preparation and performance of superhydrophobic surfaces with low surface energy modified attapulgite

Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie

Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

One-pot synthesis of ligand-free highly active Pd catalyst supported on NiFe spinel oxide for Suzuki-Miyaura cross-coupling reaction

Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen

Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

Article Chemistry, Physical

Design, development and characterization of the Apremilast and Indomethacin coamorphous system

Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra

Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.

JOURNAL OF MOLECULAR STRUCTURE (2024)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.