Article
Chemistry, Multidisciplinary
Jan Novotny, Jan Chyba, Anna Hruzikova, Petra Pikulova, Aliaksandra Kursit, Michal Knor, Katerina Markova, Jaromir Marek, Pia Jurcek, Ondrej Jurcek, Radek Marek
Summary: Nuclear magnetic resonance (NMR) spectroscopy is a developing field that helps characterize the structure and magnetism of molecules, molecular assemblies, biomolecules, and materials. This study uses the hyperfine field of ruthenium(III) coordination compounds to investigate their supramolecular host-guest binding with cyclodextrins. By analyzing perturbations in the 1H NMR shifts, the binding mode of the interaction is determined, and the effect of cyclodextrin cavity size and guest structural modification on the binding process is explored. The findings demonstrate the usefulness of paramagnetic NMR spectroscopy in studying molecular encapsulation.
CELL REPORTS PHYSICAL SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Rajaram Rajamohan, Sekar Ashokkumar, Mani Murali Krishnan, Kuppusamy Murugavel, Moorthiraman Murugan, Yong Rok Lee
Summary: Recently, researchers have successfully loaded adenosine (ADN) into a metal-organic framework (MOFs) based on cyclodextrin (CD) using a solvent diffusion method. The study investigates the interaction between ADN and beta-cyclodextrin (beta-CD) within the MOFs, focusing on hydrogen bonding and energy parameters. The results suggest that ADN becomes incorporated into a partially amorphous state within the MOFs, and the presence of ADN affects the crystalline structures formed. Additionally, the study explores the cross-linking of beta-CD with K in the MOFs and evaluates their cytotoxicity using human breast cancer cells.
Article
Chemistry, Physical
Ting Gu, Jianbin Huang, Yun Yan
Summary: We report that gamma-cyclodextrin (gamma-CD) catalyzes the self-assembly of pyrenebutyrate with Zn2+. The addition of Zn2+ to the host-guest complex of pyrenebutyrate and gamma-CD generates well-defined microflowers with the same composition as the amorphous pyrenebutyrate/Zn2+. This suggests that gamma-CD acts as a catalyst in the self-assembly process.
Article
Chemistry, Physical
Larissa dos Santos Silva Araujo, Leah Watson, Daouda A. K. Traore, Giuseppe Lazzara, Leonardo Chiappisi
Summary: The inclusion complexes of alkyl ethoxy carboxylates with α-cyclodextrin and β-cyclodextrin were studied. The complexation process was found to be enthalpically driven and independent of pH. The complexes self-assembled into highly-ordered supramolecular aggregates, with different morphologies influenced by the number of ethylene oxides in the surfactants and the cyclodextrin cavity size.
Article
Chemistry, Medicinal
Emma Adriana Ozon, Marian Novac, Daniela Gheorghe, Adina Magdalena Musuc, Mirela Adriana Mitu, Iulian Sarbu, Valentina Anuta, Adriana Rusu, Simona Petrescu, Irina Atkinson, Dumitru Lupuliasa
Summary: The novelty of this study lies in the development of new orodispersible tablets containing nifedipine as the active ingredient. The study successfully prepared inclusion complexes of nifedipine with two derivatives of beta-cyclodextrin and analyzed their physicochemical properties. Orodispersible tablets containing the inclusion complexes were also successfully manufactured.
Article
Chemistry, Applied
Ziman Hu, Songnan Li, Shaokang Wang, Bin Zhang, Qiang Huang
Summary: CD-MOFs were synthesized using different cyclodextrins and showed different complex capacities for menthol encapsulation, with beta-CD-MOF demonstrating the highest menthol content and encapsulation efficiency among the tested materials.
Article
Pharmacology & Pharmacy
Qing Hu, Xiaoling Fu, Yanping Su, Yanfang Wang, Sihuan Gao, Xiaoqin Wang, Ying Xu, Changxi Yu
Summary: This study successfully improved the bioavailability of Koumine (KME) by optimizing the synthesis of inclusion complexes, resulting in enhanced solubility and intestinal absorption efficiency.
Article
Biochemistry & Molecular Biology
Marian Novac, Adina Magdalena Musuc, Emma Adriana Ozon, Iulian Sarbu, Mirela Adriana Mitu, Adriana Rusu, Daniela Gheorghe, Simona Petrescu, Irina Atkinson, Dumitru Lupuliasa
Summary: The aim of this study was to manufacture new orally disintegrating tablets containing nimodipine-hydroxypropyl-beta-cyclodextrin and nimodipine-methyl-beta-cyclodextrin inclusion complexes. Three methods of preparation were compared, and the lyophilization method was found to be more effective. The formulation and precompression studies for the tablets containing the inclusion complexes were successfully assessed.
Article
Chemistry, Multidisciplinary
Lucia Casali, Luca Mazzei, Renren Sun, Michele R. Chierotti, Roberto Gobetto, Dario Braga, Fabrizia Grepioni, Stefano Ciurli
Summary: This article investigates the inhibition effects of three thiuram compounds on urease and ammonia monooxygenase. The water solubility of these compounds is significantly improved by the preparation of inclusion complexes using green technology. The results show that the complexed compounds have the same inhibitory effects as the isolated molecules, suggesting their potential in improving the nitrogen use efficiency of soil fertilizers.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Lucia Casali, Valquiria Broll, Stefano Ciurli, Franziska Emmerling, Dario Braga, Fabrizia Grepioni
Summary: The inclusion complex beta-CD center dot NP, prepared via mechanochemical synthesis, shows improved solubility and thermal stability, while still effectively inhibiting the enzymatic activity of AMO. This indicates that the inclusion of NP into beta-CD is a promising approach for creating novel inhibitors with enhanced properties.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Pharmacology & Pharmacy
Eszter Fliszar-Nyul, Rita Csepregi, Gabor Benkovics, Lajos Szente, Miklos Poor
Summary: The study found that SBECD and SGD can effectively alleviate the toxic effects of CPZ on nerve cells. In mouse experiments, co-treatment with SGD did not affect the mortality rate caused by CPZ, while SBECD had a dose-dependent protective effect. Determining the binding constants of ligand-CD complexes and the in vitro protective effects of CDs can help evaluate the suitability of CDs as antidotes, although other factors need to be considered.
Article
Chemistry, Multidisciplinary
Surajit Singh, Ananda Shit, Sahabaj Mondal, Olamilekan Joseph Ibukun, Debasish Haldar
Summary: A degradable, heat-set supramolecular polymer network gel based on stearic acid appended l-lysine, beta-cyclodextrin and potassium carbonate has been developed. The gel exhibits multiple gelA-sol-gelB transitions and can dissolve and re-form based on temperature changes. The irreversible gel system undergoes supramolecular polymer formation to transform into a heat-set fibrillar gelB. This work opens up new avenues for delivering functional molecules and designing intelligent materials.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Kulpavee Jitapunkul, Pisanu Toochinda, Luckhana Lawtrakul
Summary: Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. HPBCD is identified as the best encapsulation agent for plumbagin, forming a stable host-guest complex with promising longer storage life and slow-release potential.
Review
Chemistry, Physical
Arpad Molnar
Summary: Cyclodextrins are green products that can be obtained through enzymatic degradation of starch, and are used in catalytic studies for various applications. They have high potential for sustainable chemistry when combined with catalytically active species in diverse reactions.
Article
Chemistry, Physical
Larissa dos Santos Silva Araujo, Giuseppe Lazzara, Leonardo Chiappisi
Summary: This study provides a comprehensive overview of the thermodynamics aspects of surfactants and CDs inclusion complexes formation in aqueous environment, emphasizing the assessment of interactions, thermodynamic driving forces, and structural aspects. It also discusses the most common analytical techniques used to gather deep insight into CDs complexes, pointing out the perspectives for the surfactant-cyclodextrin complexes.
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2021)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)