Article
Chemistry, Multidisciplinary
Peter Kiraly, Nicolas Kern, Mateusz P. Plesniak, Mathias Nilsson, David J. Procter, Gareth A. Morris, Ralph W. Adams
Summary: The article introduces a new approach to selectively excite proton NMR signals using a fast, single-scan method, addressing the issue of signal overlap in traditional methods. Through selective 1D NOESY experiments, the relative configuration can be more effectively determined. This new method has the potential to be widely applied in other experiments.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Biochemical Research Methods
Alya Hussain, Natasia Paukovich, Morkos A. Henen, Beat Vogeli
Summary: This article introduces the application of the exact nuclear Overhauser enhancement (eNOE) methodology in NMR spectroscopy, which improves the resolution of structure calculation and allows the identification of different conformations of macromolecules. The article reviews the technical development and biological applications in this field.
Article
Biochemistry & Molecular Biology
Francesca Saitta, Stefania Mazzini, Luce Mattio, Marco Signorelli, Sabrina Dallavalle, Andrea Pinto, Dimitrios Fessas
Summary: The study found that the interaction between stilbenoids and bacterial cell membranes involves various molecular determinants and mechanisms, which are well correlated with previously assessed microbiological evidence.
Article
Energy & Fuels
Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun
Summary: The conversion of coal to material or chemical substances through pyrolysis is an important method for achieving carbon neutrality. This study focuses on accurately quantifying the carbon structural types of complex coal in order to predict pyrolysis behavior. The study utilizes C-13 NMR Cp/MAS TOSS spectra to quantify the carbon structural types in coal, and verifies the accuracy of this method using the H/C atomic ratio and aromaticity. Pyrolysis behavior is predicted using pyrolysis Gas Chromatography-Mass Spectrometer (Py-GC-MS), thermogravimetric analysis (TG), and fix-bed slow pyrolysis based on the correction of carbon structure. The results demonstrate that the corrected H/C atomic ratio and aromaticity align with the experimental values, and the correction carbon structure evolution during pyrolysis is consistent with general conclusions and Py-GC-MS analysis. This study provides fundamental insights for the conversion of carbon material to chemicals and can guide accurate calculation and simulations in quantum chemistry.
Article
Radiology, Nuclear Medicine & Medical Imaging
Dushyant Kumar, Blake Benyard, Narayan Datt Soni, Anshuman Swain, Neil Wilson, Ravinder Reddy
Summary: This study demonstrates the feasibility of brain lipid mapping using an easily implementable transient NOE (tNOE) approach at 7T.
MAGNETIC RESONANCE IN MEDICINE
(2023)
Article
Chemistry, Multidisciplinary
D. A. Sanchugova, A. G. Bikmullin, V. V. Klochkov, A. V. Aganov, D. S. Blokhin
Summary: The SEM1(86-107) peptide has a disordered structure with a 3(10)-helix turn in an aqueous solution containing DPC micelles. Despite its disorder, specific fragments with good convergence were identified. The presence of DPC micelles led to the emergence of a helical fragment and changes in the distribution of hydrophilic fragments of the peptide.
RUSSIAN CHEMICAL BULLETIN
(2021)
Article
Chemistry, Physical
Suvankar Ghosh, Sunanda Chatterjee, Priyadarshi Satpati
Summary: This study quantitatively estimated the binding strength of a positively charged 14-residue antimicrobial peptide to micelles and deciphered the energetics underlying peptide selectivity by the micelles. The results showed that the peptide with leucine was preferred for micelle binding, and the preference strength depended on the position of leucine/valine mutation. This research provides valuable insights for the rational design of potent and selective antimicrobial peptides.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Suvankar Ghosh, Sunanda Chatterjee, Priyadarshi Satpati
Summary: Using molecular dynamics free energy simulations, the study quantitatively estimated the selectivity strength between leucine-rich and valine-rich peptides and revealed the underlying energetics. It found that leucine-containing peptides had a higher preference for binding to micelles compared to valine analogues, and the strength of this preference depended on the position of the leucine/valine mutation in the peptide.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Cell Biology
Lan Wu, Yan Cheng, Shunxiang Peng, Wensheng Zhang, Chaoxiong Zhang
Summary: The study found that atorvastatin has anti-inflammatory effects in acute lung injury, with Sphingosine kinase 1 playing a crucial role in this process. By inhibiting MAPK activity and maintaining endothelial cell junction integrity, SphK1 plays a critical role in atorvastatin-mediated anti-inflammatory effects.
MEDIATORS OF INFLAMMATION
(2021)
Article
Medicine, General & Internal
Yuan Z. Lim, Flavia M. Cicuttini, Anita E. Wluka, Graeme Jones, Catherine L. Hill, Andrew B. Forbes, Andrew Tonkin, Sofia Berezovskaya, Lynn Tan, Changhai Ding, Yuanyuan Wang
Summary: This post-hoc analysis examined the effect of atorvastatin on muscle properties in patients with symptomatic knee osteoarthritis. The results showed no clear evidence of an adverse effect of atorvastatin on muscles, but there was a trend for more myalgia in the atorvastatin group.
FRONTIERS IN MEDICINE
(2022)
Article
Cardiac & Cardiovascular Systems
Gladys P. Velarde, Naila Choudhary, Katia Bravo-Jaimes, Carmen Smotherman, Saadia Sherazi, Dale F. Kraemer
Summary: The study found that high-intensity atorvastatin had a significant impact on lipogenesis and apolipoproteins in women with metabolic syndrome, but did not lower levels of inflammatory, thrombotic and platelet activity markers. Further research is needed to explore the use of statins for primary prevention in these patients.
NUTRITION METABOLISM AND CARDIOVASCULAR DISEASES
(2021)
Article
Chemistry, Analytical
Klaudia W. Milc, Thomas Oerther, Joshua A. Dijksman, John P. M. van Duynhoven, Camilla Terenzi
Summary: A pressure-driven high-field MRI velocimetry platform was developed to accurately predict cooperative flow in strongly confined flow. Experimental observations showed that the cooperative flow of Carbopol in a 100 μm capillary was independent of flow conditions, while the cooperative flow of heterogeneous fat crystal dispersion (FCD) increased with gap size and applied pressure.
ANALYTICAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Qingqing Wang, Zihou Liu, Rui Wang, Run Li, Xiaoru Lian, Yanquan Yang, Jiao Yan, Zhiqi Yin, Guangji Wang, Jianguo Sun, Ying Peng
Summary: This study investigated the additional benefits of Ginkgo biloba extract (GBE) in combination with statins for the treatment of dyslipidaemia. The results showed that the combination therapy significantly improved blood lipid parameters, reduced liver fat content, and had additional liver protection. GBE also regulated abnormal lipid metabolism and increased the exposure of statins in plasma, providing important implications for disease progression and statin resistance.
Article
Pharmacology & Pharmacy
Ahmed Hamdy, Hany M. El-Bassossy, Shimaa M. Elshazly, Shaimaa S. El-Sayed
Summary: This study investigated the effect of atorvastatin and rosuvastatin on the antihypertensive activity of cilostazol. The results showed that rosuvastatin enhanced the blood pressure-lowering effect of cilostazol, while atorvastatin did not have a similar impact.
NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2023)
Article
Pharmacology & Pharmacy
Doaa Mohamed, Dalia Alaa El-Din Aly El-Waseef, Enas S. Nabih, Omnyah A. El-Kharashi, Hanaa F. Abd El-Kareem, Hebatallah H. Abo Nahas, Basel A. Abdel-Wahab, Yosra A. Helmy, Samar Zuhair Alshawwa, Essa M. Saied
Summary: Alcoholism and statin therapy may impair cognitive function, while acetylsalicylic acid (ASA) can provide protection. This study demonstrated that ASA can reduce inflammation and neuronal damage, improving cognitive function, as revealed by experimental and molecular simulation studies.
Article
Biochemical Research Methods
Soheil Sharifi, Shurshalova Guzel Salavatovna, Afshin Azarpour, Forough Rakhshanizadeh, Gholamhossein Zohuri, Mohammad Reza Sharifmoghadam
JOURNAL OF FLUORESCENCE
(2019)
Article
Materials Science, Multidisciplinary
Farhad Asadollah Zarif, Soheil Sharifi, Guzel Salavatovna Shurshalova, Ilfat Rakhmatullin, Vladimir Klochkov, Albert Aganov, Marzieh Behrouz, Mohammad Reza Sharifmoghadam, Somayeh Mahdizadeh, Mehdi Khazaei Nezhad
Article
Biochemistry & Molecular Biology
Guzel Musabirova, Oskar Engberg, Ankur Gupta, Debsankar Saha Roy, Sudipta Maiti, Daniel Huster
Summary: This study investigates the modulation of lipid membrane phase behavior by serotonergic drugs. The findings suggest that these drugs increase the hydrophobic mismatch between lipid phases, resulting in larger domain sizes. Furthermore, the presence of these drugs alters the membrane's order and mechanical properties. These findings provide insights into the side effects observed for serotonergic and other clinically relevant drugs.
Article
Chemistry, Physical
Ilya A. Khodov, Guzel S. Musabirova, Vladimir V. Klochkov, Farida Kh. Karataeva, Daniel Huster, Holger A. Scheidt
Summary: The interaction between several fenamates and phospholipid membranes was studied, and it was found that three of the fenamates can penetrate the membranes and distribute within the lipid bilayer. The interaction with the membrane can affect membrane fluidity and the efficacy of the drugs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Guzel S. Shurshalova, Holger A. Scheidt, Markus Fischer, Daniel Huster, Albert V. Aganov, Vladimir V. Klochkov
Summary: Pitavastatin, a statin drug, can lower cholesterol levels by affecting membrane structure, but its lipophilicity leads to localization in cellular membranes, potentially causing changes in membrane structure.
BIOCHEMISTRY AND BIOPHYSICS REPORTS
(2021)
Article
Materials Science, Biomaterials
A. S. Tarasov, I. Z. Rakhmatullin, G. S. Shurshalova, A. V. Klochkov, K. A. Il'yasov, Vladimir V. Klochkov
Summary: This study investigates the interaction between paramagnetic gadolinium ions and membrane models using micelles, revealing the existence of interaction for both types of micelles and providing a qualitative suggestion of the possible site of interaction between gadolinium ions and the hydrophilic part of the bipolar molecules that form the micelles.
Article
Materials Science, Biomaterials
G. S. Shurshalova, A. R. Yulmetov, D. A. Sharapova, A. Aganov, V. V. Klochkov
Article
Cardiac & Cardiovascular Systems
Ildus A. Latfullin, Leisan F. Galiullina, Guzel S. Musabirova, Oksana V. Aganova, Zulfiya F. Kim, Albert V. Aganov, Vladimir V. Klochkov
RATIONAL PHARMACOTHERAPY IN CARDIOLOGY
(2017)
Article
Biochemistry & Molecular Biology
L. F. Galiullina, O. V. Aganova, I. A. Latfullin, G. S. Musabirova, A. V. Aganov, V. V. Klochkov
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2017)
Article
Materials Science, Biomaterials
L. F. Galiullina, O. V. Aganova, I. A. Latfullin, G. S. Musabirova, A. V. Aganov, V. V. Klochkov
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)
