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Articles de revues sur le sujet « NMR ligand-receptor interaction studies »

Auteur : Grafiati

Publié le 9 mars 2023

Mis à jour le 31 juillet 2025

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1

Giragossian, Craig, Maria Pellegrini, and Dale F. Mierke. "NMR studies of CCK-8/CCK1 complex support membrane-associated pathway for ligand-receptor interaction." Canadian Journal of Physiology and Pharmacology 80, no. 5 (2002): 383–87. http://dx.doi.org/10.1139/y02-031.

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The interaction of peptide ligands with their associated G-protein-coupled receptors has been examined by a number of different experimental approaches over the years. We have been developing an approach utilizing high-resolution NMR to determine the structural features of the peptide ligand, well-designed fragments of the receptor, and the ligandreceptor complexes formed upon titration of the peptide hormone. The results from these investigations provide evidence for a membrane-associated pathway for the initial interaction of peptide ligands with the receptor. Here, our results from the inv

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Ruan, Ke-He. "High resolution nuclear magnetic resonance spectroscopy-guided mutagenesis for characterization of membrane-bound proteins: Experimental designs and applications." Spectroscopy 18, no. 1 (2004): 13–29. http://dx.doi.org/10.1155/2004/802728.

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High resolution Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for determining the solution structures of peptides and small proteins, and their ligand binding functions. Molecular biology mutagenesis is a widely used and powerful approach for identification of the protein functions. We have developed a strategy integrating NMR experiments with mutagenesis studies to advance and extend the approaches used for structure/function relationship studies of proteins, especially for membrane-bound proteins, which play important roles in physiopathological processes. The procedures i

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Fitri, Tengku Anggia, Rudi Hendra, and Adel Zamri. "One-pot synthesis and molecular docking study of pyrazoline derivatives as an anticancer agent." Pharmacy Education 23, no. 2 (2023): 260–65. http://dx.doi.org/10.46542/pe.2023.232.260265.

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Background: Pyrazoline is a series of heterocyclics with an N–N bond linkage, which is the determining factor in their biological activities, including anticancer. Objectives: This research aims to synthesise pyrazoline derivative compounds with anticancer potential. Method: 4-Metoxyacetophenon, halogen-substituted benzaldehyde, and phenylhydrazine were used to prepare pyrazoline derivatives (4a, b) under basic conditions using a microwave-assisted, one-pot, three-component reaction method. UV, FTIR, 1H-NMR, and HRMS spectrometers were used to confirm the molecular structure of pyrazolines (4a

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Assadi-Porter, Fariba, James Radek, Hongyu Rao, and Marco Tonelli. "Multimodal Ligand Binding Studies of Human and Mouse G-Coupled Taste Receptors to Correlate Their Species-Specific Sweetness Tasting Properties." Molecules 23, no. 10 (2018): 2531. http://dx.doi.org/10.3390/molecules23102531.

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Taste signaling is a complex process that is linked to obesity and its associated metabolic syndromes. The sweet taste is mediated through a heterodimeric G protein coupled receptor (GPCR) in a species-specific manner and at multi-tissue specific levels. The sweet receptor recognizes a large number of ligands with structural and functional diversities to modulate different amplitudes of downstream signaling pathway(s). The human sweet-taste receptor has been extremely difficult to study by biophysical methods due to the difficulty in producing large homogeneous quantities of the taste-receptor

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Braitsch, Michaela, Hanspeter Kählig, Georg Kontaxis, et al. "Synthesis of fluorinated maltose derivatives for monitoring protein interaction by 19F NMR." Beilstein Journal of Organic Chemistry 8 (March 27, 2012): 448–55. http://dx.doi.org/10.3762/bjoc.8.51.

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A novel reporter system, which is applicable to the 19F NMR investigation of protein interactions, is presented. This approach uses 2-F-labeled maltose as a spy ligand to indirectly probe protein–ligand or protein–protein interactions of proteins fused or tagged to the maltose-binding protein (MBP). The key feature is the simultaneous NMR observation of both 19F NMR signals of gluco/manno-type-2-F-maltose-isomers; one isomer (α-gluco-type) binds to MBP and senses the protein interaction, and the nonbinding isomers (β-gluco- and/or α/β-manno-type) are utilized as internal references. Moreover,

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Morales, Paula, Marta Bruix та M. Angeles Jiménez. "Structural Insights into β-arrestin/CB1 Receptor Interaction: NMR and CD Studies on Model Peptides". International Journal of Molecular Sciences 21, № 21 (2020): 8111. http://dx.doi.org/10.3390/ijms21218111.

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Activation of the cannabinoid CB1 receptor induces different cellular signaling cascades through coupling to different effector proteins (G-proteins and β-arrestins), triggering numerous therapeutic effects. Conformational changes and rearrangements at the intracellular domain of this GPCR receptor that accompany ligand binding dictate the signaling pathways. The GPCR-binding interface for G proteins has been extensively studied, whereas β-arrestin/GPCR complexes are still poorly understood. To gain knowledge in this direction, we designed peptides that mimic the motifs involved in the putativ

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Pintilie, Lucia, Amalia Stefaniu, Alina Ioana Nicu, Maria Maganu, and Miron Teodor Caproiu. "Design, Synthesis and Docking Studies of Some Novel Fluoroquinolone Compounds with Antibacterial Activity." Revista de Chimie 69, no. 4 (2018): 815–22. http://dx.doi.org/10.37358/rc.18.4.6207.

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A new series of fluoroquinolone compounds have been obtained by Gould-Jacobs method. The compounds have been characterized by physic-chemical methods (elemental analysis, FTIR, NMR, UV-Vis) and by antimicrobial activity against Gram-positive and Gram-negative microorganisms. For the synthesized compounds have been performed calculations of characteristics and molecular properties, using Spartan�14 Software from Wavefunction, Inc. Irvine, CA. and molecular docking studies using CLC Drug Discovery Workbench 2.4 software, to identify and visualize the most likely interaction ligand (fluoroquinolo

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Nguyen, Hoa, Tianwei Jing та Xu Wang. "The Q163C/Q309C mutant of αMI-domain is an active variant suitable for NMR characterization". PLOS ONE 18, № 1 (2023): e0280778. http://dx.doi.org/10.1371/journal.pone.0280778.

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Integrin αMβ2 (Mac-1, CD11b/CD18, CR3) is an important adhesion receptor expressed on monocytes. Mac-1 is responsible for mediating cell migration, phagocytosis, degranulation as well as cell-cell fusion. It is also the most promiscuous integrin in terms of ligand specificity with over 100 ligands, most of which use the αMI-domain as their binding site. Despite the importance of αMI-domain in defining ligand interactions of Mac-1, structural studies of αMI-domain’s interactions with ligands are lacking. In particular, solution NMR studies of αMI-domain’s interaction with ligands have not been

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Bhat, Ishwar K. "SYNTHESIS, DOCKING STUDY AND ANTI-INFLAMMATORY STUDIES OF SOME FLAVANONES." INDIAN DRUGS 58, no. 02 (2021): 54–60. http://dx.doi.org/10.53879/id.58.02.12228.

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In this work, a series of flavanones (P1-P9) was synthesized by cyclization of substituted (hydroxyphenyl)- 3-(phenyl) prop-2-en-1-ones (S1-S9). The structures of the synthesized compounds were characterized by IR, 1 H NMR and mass spectral data. These derivatives were evaluated for anti-inflammatory activity. Compounds P1, P3, P6 and P7 showed excellent anti-inflammatory activity as compared to standard drug diclofenac sodium. Molecular docking of these flavanones (P1-P9) was also performed with receptor phosphoinositide-3-kinase PI3Kδ (PDB code: 5ITD). All the flavanones (P1-P9) were docked

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Kharche, Shalmali, Manali Joshi, Amitabha Chattopadhyay, and Durba Sengupta. "Conformational plasticity and dynamic interactions of the N-terminal domain of the chemokine receptor CXCR1." PLOS Computational Biology 17, no. 5 (2021): e1008593. http://dx.doi.org/10.1371/journal.pcbi.1008593.

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The dynamic interactions between G protein-coupled receptors (GPCRs) and their cognate protein partners are central to several cell signaling pathways. For example, the association of CXC chemokine receptor 1 (CXCR1) with its cognate chemokine, interleukin-8 (IL8 or CXCL8) initiates pathways leading to neutrophil-mediated immune responses. The N-terminal domain of chemokine receptors confers ligand selectivity, but unfortunately the conformational dynamics of this intrinsically disordered region remains unresolved. In this work, we have explored the interaction of CXCR1 with IL8 by microsecond

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Beglova, Natalia, and Chang-Jin Lee. "Mapping Interactions Between B2GPI and the Lipoprotein Receptors by Solution NMR Spectroscopy." Blood 112, no. 11 (2008): 2018. http://dx.doi.org/10.1182/blood.v112.11.2018.2018.

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Abstract Antiphospholipid syndrome (APS) is an autoimmune disease characterized by venous or arterial thrombosis and recurrent pregnancy loss. Beta2 glycoprotein I (B2GPI) is the major target for these antibodies. Current evidence suggests that B2GPI acquires pathological properties leading to APS after association with antibodies. It was demonstrated that APS related antibodies induce activation of endothelial cells, monocytes and platelets, although the identity of a cell-surface receptors that transmit the antibody-induced signaling inside cells remain unclear. Biochemical studies have show

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Pistolesi, Sara, Nico Tjandra, and Guillermo A. Bermejo. "Solution NMR studies of periplasmic binding proteins and their interaction partners." BioMolecular Concepts 2, no. 1-2 (2011): 53–64. http://dx.doi.org/10.1515/bmc.2011.005.

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AbstractPeriplasmic binding proteins (PBPs) are a crucial part of ATP-binding cassette import systems in Gram-negative bacteria. Central to their function is the ability to undergo a large-scale conformational rearrangement from open-unliganded to closed-liganded, which signals the presence of substrate and starts its translocation. Over the years, PBPs have been extensively studied not only owing to their essential role in nutrient uptake but also because they serve as excellent models for both practical applications (e.g., biosensor technology) and basic research (e.g., allosteric mechanisms

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Mittag, Tanja, Stephen Orlicky, Wing-Yiu Choy, et al. "Dynamic equilibrium engagement of a polyvalent ligand with a single-site receptor." Proceedings of the National Academy of Sciences 105, no. 46 (2008): 17772–77. http://dx.doi.org/10.1073/pnas.0809222105.

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Intrinsically disordered proteins play critical but often poorly understood roles in mediating protein interactions. The interactions of disordered proteins studied to date typically entail structural stabilization, whether as a global disorder-to-order transition or minimal ordering of short linear motifs. The disordered cyclin-dependent kinase (CDK) inhibitor Sic1 interacts with a single site on its receptor Cdc4 only upon phosphorylation of its multiple dispersed CDK sites. The molecular basis for this multisite-dependent interaction with a single receptor site is not known. By NMR analysis

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Kumar, Manish, Poonam Jangra Darolia, Nidhi Antil, et al. "Spectral, Theoretical and Biological Studies of 3-((4-Mercaptophenyl)imino)- 1-phenylindolin-2-one Schiff Base and Its Organotellurium(IV) Complexes." Asian Journal of Chemistry 33, no. 8 (2021): 1749–56. http://dx.doi.org/10.14233/ajchem.2021.23214.

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Schiff base ligand (3-((4-mercaptophenyl)imino)-1-phenylindolin-2-one) of 1-phenylindoline-2,3-dione and 4-aminothiophenol was synthesized by refluxing. Organotellurium(IV) complexes of type (RTeCl3.NPhIATP and R2TeCl2.NPhIATP, where R = 4-hydroxyphenyl, 4-methoxyphenyl and 3-methyl-4-hydroxyphenyl, NPhIATP = Schiff base ligand). The ligand and its organotellurium(IV) complexes (9a-f) were characterized by FT-IR, molar conductance, elemental analyses, UV-vis, mass, 1H & 13C NMR spectral studies. Geometry of all the compounds were optimized and octahedral geometry have been proposed for all

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Pintilie, Lucia, Constantin Tanase, Maria Maganu, and Miron Teodor Caproiu. "Design, Synthesis, Molecular Docking and Antibacterial Screening of some Quinolone Compounds." Revista de Chimie 71, no. 11 (2020): 10–21. http://dx.doi.org/10.37358/rc.20.11.8369.

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Some 6,8-dichloro-quinolone compounds were designed and synthesized; by comparing with 6-fluoro-8-chloro-quinolone compounds, the influence of the nature of the halogen atom from six position of the quinolone ring on the molecular properties and on the antimicrobial activity was studied. The DFT/B3LYP/6-311G* level of basis set was used for the computation of molecular structure of optimized compounds. The calculations of characteristics and molecular properties were performed using Spartan�14 Software from Wavefunction, Inc. Irvine, CA. The HOMO-LUMO energies and orbitals, global reactivity d

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Rahim, Shermin, and John Milne. "Studies on the interaction of selenite and selenium with sulphur donors. Part 4. Thiosulfate." Canadian Journal of Chemistry 74, no. 5 (1996): 753–59. http://dx.doi.org/10.1139/v96-082.

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Raman and Se-77 NMR spectroscopy confirm that when selenous acid is reduced by thiosulfate in water selenopentathionate and tetrathionate are formed.[Formula: see text]Depending upon the stoichiometry and pH, two isomers of the selenopentathionate ion, O- and S-bonded, are formed. Insufficiently acid solutions cause decomposition to selenium and tetrathionate ion.[Formula: see text]Fresh solutions prepared from crystalline sodium selenopentathionate and water undergo slow decompositon. NMR and Raman spectra show the presence of both the O-bonded and S-bonded linkage isomers. The O-bonded isome

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Oktay, Ferit, and Sümeyra Tuna Yıldırım. "Synthesis, Characterization and Docking Studies of a Schiff Base Ligand and Some Metal Complexes." Pharmata 5, no. 1 (2025): 16–21. https://doi.org/10.62425/pharmata.1549830.

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Objective: To synthesize a Schiff base ligand and some metal complexes, perform characterization studies and elucidate the action mechanisms of the synthesized compounds with the Schrödinger Suite computer aided molecular modeling program. Methods: A Schiff base ligand has been synthesized by the reaction of a salicylaldehyde derivate with an aminophenol. With using this ligand, metal complexes were prepared from Co(II), Ni(II), Cu(II) and Zn(II) acetate salts. The structures of the synthesized compounds were confirmed by different spectroscopic and microscopic techniques such as Elemental Ana

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Ghosh, Ruchira, Donald S. Thomas, and Jayashree Arcot. "Molecular Recognition Patterns between Vitamin B12 and Proteins Explored through STD-NMR and In Silico Studies." Foods 12, no. 3 (2023): 575. http://dx.doi.org/10.3390/foods12030575.

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Ligand–receptor molecular recognition is the basis of biological processes. The Saturation Transfer Difference–NMR (STD–NMR) technique has been recently used to gain qualitative and quantitative information about physiological interactions at an atomic resolution. The molecular recognition patterns between the cyanocobalamin (CNBL)/aqua cobalamin (OHBL) and different plant and animal proteins were investigated via STD–NMR supplemented by molecular docking. This study demonstrates that myoglobin has the highest binding affinity and that gluten has the lowest affinity. Casein also shows a higher

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Dey, Shuchismita, Md Zakir Sultan, and Md Abdus Salam. "Synthesis, Characterization and Biological Studies of Gemifloxacin Mesylate with Nickel(II) and Copper(II)." Asian Journal of Chemistry 36, no. 11 (2024): 2609–14. http://dx.doi.org/10.14233/ajchem.2024.32589.

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Gemifloxacin mesylate, a fourth-generation fluoroquinolone-type antibiotic, is widely used for community treatment of acquired pneumonia and severe bacterial infections. The Cu(II) and Ni(II) complexes of gemifloxacin mesylate were synthesized by refluxing an aqueous solution of the ligand with the required amount of metal(II) salts in a round bottom flask with 2:1 (L:M) ratio in an oil bath at 90 ºC with a continuous stirring for 4 h. The mixture was kept overnight to obtain a coloured solid complex. The synthesized metal(II) complexes were characterized by physico-chemical parameters and spe

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Alam, Yusuf Syaril, Pratiwi Pudjiastuti, Saipul Maulana, et al. "Synthesis and Antidiabetic Evaluation of <i>N</i>’-Benzylidenebenzohydrazide Derivatives by <i>In Silico</i> Studies." Indonesian Journal of Chemistry 23, no. 4 (2023): 1061. http://dx.doi.org/10.22146/ijc.82073.

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Two new of N’-benzylidenebenzohydrazide (NBB) derivatives were successfully synthesized and yielded 50–58%. FTIR, ESI-MS, 1H-NMR and 13C-NMR were used to investigate the characteristic of NBB derivates. The structure and relationship of NBB derivatives into α-glucosidase and α-amylase as good targets for diabetes treatment were evaluated using in silico screening. Molecular Mechanics-Poisson Boltzmann/Generalized Born Surface Area (MM-PB/GBSA) was used to calculate the free binding energy (ΔGbind (MM-GBSA)) of NBB to α-glucosidase and α-amylase receptors showed that the results of −0.45 and −2

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Gossert, Alvar D., Sebastian Hiller, and César Fernández. "Automated NMR Resonance Assignment of Large Proteins for Protein−Ligand Interaction Studies." Journal of the American Chemical Society 133, no. 2 (2011): 210–13. http://dx.doi.org/10.1021/ja108383x.

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Fatisa, Yuni, Arif Yasthophi, Elviyenti Elviyenti та ін. "A Novel Benzenesulfonylurea-Substituted Pyridazinone Derivative with Antidiabetic Effect as the Peroxisome Proliferator-activated Receptor (PPAR-γ) Agonist". Jurnal Kimia Valensi 11, № 1 (2025): 18–29. https://doi.org/10.15408/jkv.v11i1.42187.

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Peroxisome Proliferator-activated Receptor (PPAR-γ) protein is one of the target proteins for insulin sensitivity therapy in Type 2 DM. PPAR-γ has a key role as a nuclear receptor that regulates the expression of several metabolism-related genes. This research aims to synthesize a novel benzenesulfonylurea-substituted pyridazinone derivative, namely (E)-N'-(1-(4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)- yl)phenyl)ethylidene)-4-methylbenzenesulfonohydrazide (8) and predicted it activity as the PPAR-γ agonist using a molecular docking approach and ADMET profiles. The compound 8 was obtained thr

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Abdul-Khaleq Mohammed, Baraa, Sahbaa Ali Ahmed, and Fanar Al-Healy. "Design, characterizations, DFT, molecular docking and antibacterial studies of some complexes derived from 4-aminpantipyrine with glycine amino acid and ligand." Bulletin of the Chemical Society of Ethiopia 38, no. 6 (2024): 1609–24. http://dx.doi.org/10.4314/bcse.v38i6.9.

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The synthesis of the heterocyclic ligand (LK) involved the combination of 4-amino antipyrine, 4-nitroacetophenone, and glycine. A new series of transition metal complexes of Ni(II), Co(II), Cu(II), and Zn(II) have been synthesized from the Schiff base (LK). It was characterized by micro elemental analysis, FT-IR, UV-Vis, and 1H-NMR spectroscopy. The prepared complexes were characterized using (CHN) analysis, flame atomic absorption, as well as conductivity measurements and magnetic susceptibility. From the obtained data, the octahedral structure was suggested for all complexes. The ligand show

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Kharwar, Ruby, and Ritu B. Dixit. "Transition Metal Complexes of N-(4-(N-(8-Hydroxyquinolin-5-yl)sulfamoyl)phenyl)acetamide ligand: Synthesis, Characterization, in silico, in vitro Antimicrobial and DNA Binding Studies." Asian Journal of Organic & Medicinal Chemistry 5, no. 1 (2020): 20–29. http://dx.doi.org/10.14233/ajomc.2020.ajomc-p238.

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A new, N-(4-(N-(8-hydroxyquinolin-5-yl)sulfamoyl)phenyl)acetamide (8HQSPA) ligand and its metal chelates with transition metal salts of Cu(II), Ni(II), Zn(II), Co(II), Fe(II) and Mn(II) was synthesized. The synthesized 8HQSPA ligand was characterized by mass, FT-IR, 1H NMR, 13C NMR and its metal chelates by studying their physico-chemical properties, elemental analysis, FT-IR, thermogravimetric (TG) analysis, UV-visible absorption spectroscopy and magnetic susceptibility. Thermogravimetric analysis result evident presence of two water molecules in the coordination which gives the idea of octah

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Bernini, Andrea, Arianna Ciutti, Ottavia Spiga та ін. "NMR and MD Studies on the Interaction Between Ligand Peptides and α-Bungarotoxin". Journal of Molecular Biology 339, № 5 (2004): 1169–77. http://dx.doi.org/10.1016/j.jmb.2004.04.041.

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Porta, Francesca, Željka Krpetić, Laura Prati, Aureliano Gaiassi, and Giorgio Scarì. "Gold-Ligand Interaction Studies of Water-Soluble Aminoalcohol Capped Gold Nanoparticles by NMR." Langmuir 24, no. 14 (2008): 7061–64. http://dx.doi.org/10.1021/la8008392.

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Dallavalle, Sabrina, Roberto Artali, Salvatore Princiotto, Loana Musso, Gigliola Borgonovo, and Stefania Mazzini. "Investigation of the Interaction between Aloe vera Anthraquinone Metabolites and c-Myc and C-Kit G-Quadruplex DNA Structures." International Journal of Molecular Sciences 23, no. 24 (2022): 16018. http://dx.doi.org/10.3390/ijms232416018.

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G-quadruplexes are nucleotide sequences present in the promoter region of numerous oncogenes, having a key role in the suppression of gene transcription. Recently, the binding of anthraquinones from Aloe vera to G-quadruplex structures has been studied through various physico-chemical techniques. Intrigued by the reported results, we investigated the affinity of aloe emodin, aloe emodin-8-glucoside, and aloin to selected G-quadruplex nucleotide sequences by NMR spectroscopy. The structural determinants for the formation of the ligand/nucleotide complexes were elucidated and a model of the inte

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Murugan, T., Rangaswamy Venkatesh, Kannappan Geetha, and Aly Abdou. "Synthesis, Spectral Investigation, DFT, Antibacterial, Antifungal and Molecular Docking Studies of Ni(II), Zn(II), Cd(II) Complexes of Tetradentate Schiff-Base Ligand." Asian Journal of Chemistry 35, no. 6 (2023): 1509–17. http://dx.doi.org/10.14233/ajchem.2023.27808.

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By refluxing 4-nitro-o-phenylenediamine and 5-nitro salicylaldehyde, a new Schiff base ligand was synthesized. By reacting the appropriate precursor with the tetradentate Schiff base ligand, three nitro-substituted nickel(II), zinc(II) and cadmium(II) complexes were synthesized. UV-Visible, FTIR and 1H NMR spectral investigations were used to characterize the ligand. Molar conductance, LC-MS, UV-visible and FTIR spectrum analysis were used to characterize the synthesized metal(II) complexes. The ligand and metal(II) complexes were also tested for antibacterial activity. DFT simulations were pe

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Abdalrazaq, Eid, Abdel Aziz Qasem Jbarah, Taghreed Hashim Al-Noor, Gassan Thabit Shinain, and Mohammed Mahdi Jawad. "Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions." Indonesian Journal of Chemistry 22, no. 5 (2022): 1348. http://dx.doi.org/10.22146/ijc.74020.

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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR,

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Yusof, Enis Nadia Md, Mohammad Azam, Siti Syaida Sirat, et al. "Dithiocarbazate Ligand-Based Cu(II), Ni(II), and Zn(II) Complexes: Synthesis, Structural Investigations, Cytotoxicity, DNA Binding, and Molecular Docking Studies." Bioinorganic Chemistry and Applications 2022 (July 31, 2022): 1–13. http://dx.doi.org/10.1155/2022/2004052.

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S-4-methylbenzyl-β-N-(2-methoxybenzylmethylene)dithiocarbazate ligand, 1, prepared from S-(4-methylbenzyl)dithiocarbazate, was used to produce a novel series of transition metal complexes of the type, [M (L)2] [M = Cu(II) (2), Ni(II) (3), and Zn(II) (4), L = 1]. The ligand and its complexes were investigated by elemental analysis, FTIR, 1H and 13C-NMR, MS spectrometry, and molar conductivity. In addition, single X-ray crystallography was also performed for ligand, 1, and complex 3. The Hirshfeld surface analyses were also performed to know about various bonding interactions in the ligand, 1, a

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Khalaf, Mai M., Hany M. Abd El-Lateef, Abdulrahman Alhadhrami, et al. "Synthesis, Spectroscopic, Structural and Molecular Docking Studies of Some New Nano-Sized Ferrocene-Based Imine Chelates as Antimicrobial and Anticancer Agents." Materials 15, no. 10 (2022): 3678. http://dx.doi.org/10.3390/ma15103678.

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The newly synthesized organometallic acetyl ferrocene imine ligand (HL) was obtained by the direct combination of 2-acetyl ferrocene with 2-aminothiophenol. The electronic and molecular structure of acetyl ferrocene imine ligand (HL) was refined theoretically and the chemical quantum factors were computed. Complexes of the acetyl ferrocene imine ligand with metal(II)/(III) ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were fabricated. They were inspected by thermal (DTG /TG), spectroscopic techniques (FT-IR, 1H NMR, mass, UV–Vis), molar conductivity, and CHNClM to

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Ben Nasr, Mahjouba, Emmanuel Aubert, Enrique Espinosa, Frederic Lefebvre, and Cherif Ben Nasr. "Synthesis and physico-chemical studies of a novel coordination compound ZnCl2(C6H4FNH2)2." JOURNAL OF ADVANCES IN CHEMISTRY 10, no. 3 (2014): 2502–11. http://dx.doi.org/10.24297/jac.v10i3.2292.

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A new Zn(II) complex with the monodentate ligand 3-fluoroaniline, ZnCl2(C6H4FNH2)2, has been prepared and characterized by single crystal X-ray diffraction, Solid state NMR, IR and UV-visible spectroscopies. The Zn(II) ion, located on a special position, is tetracoordinated by two nitrogen atoms of two 3-fluoroaniline monodentate ligands and two chlorine ligands. In the atomic arrangement, the ZnCl2(NH2)2 entities are interconnected via N-H…Cl hydrogen bonds to form inorganic layers parallel to the (b, c) plane. The organic 3-fluorophenyl groups are located between these layers and connect eac

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Li, Yan, Shuang Liu, Elizabeth Yihui Ng, et al. "Structural and ligand-binding analysis of the YAP-binding domain of transcription factor TEAD4." Biochemical Journal 475, no. 12 (2018): 2043–55. http://dx.doi.org/10.1042/bcj20180225.

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The oncoprotein YAP (Yes-associated protein) requires the TEAD family of transcription factors for the up-regulation of genes important for cell proliferation. Disrupting YAP–TEAD interaction is an attractive strategy for cancer therapy. Targeting TEADs using small molecules that either bind to the YAP-binding pocket or the palmitate-binding pocket is proposed to disrupt the YAP–TEAD interaction. There is a need for methodologies to facilitate robust and reliable identification of compounds that occupy either YAP-binding pocket or palmitate-binding pocket. Here, using NMR spectroscopy, we vali

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AL-RAQA, Shaya, İpek ÖMEROĞLU, Doğan ERBAHAR, and Mahmut DURMUŞ. "A novel selective fluorescent chemosensor for Fe3+ ions based on phthalonitrile dimer: synthesis, analysis, and theoretical studies." TURKISH JOURNAL OF CHEMISTRY 44, no. 5 (2020): 1254–64. http://dx.doi.org/10.3906/kim-2004-68.

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Phenyl-4,4-di(3,6-dibutoxyphthalonitrile) (3) was synthesized by the reaction of 1,4-phenylenebisboronic acid (1) and 4-bromo-3,6-dibutoxyphthalonitrile (2), using Suzuki cross-coupling reaction. The newly synthesized compound (3) was characterized by FT-IR, MALDI-MS, ESI-MS, 1H-NMR, 13C-NMR, and 13C-DEPT-135-NMR. The fluorescence property of phenyl-4,4-di(3,6- dibutoxyphthalonitrile) (3) towards various metal ions was investigated by fluorescence spectroscopy, and it was observed thatthe compound (3) displayed a significantly ‘turn-off’ response to Fe3+, which was referred to 1:2 complex form

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Swarnalatha, K., P. Rathnamala, A. A. Babu, and N. Bhuvanesh. "Structural characterization, photophysical and BSA binding interaction studies of 4,4'-bis(benzimidazolyl)-2,2'-bipyridine." Журнал структурной химии 57, no. 8 (2016): 1649. http://dx.doi.org/10.26902/jsc20160809.

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The title compound is synthesized from the precursors 1,2-diaminobenzene and 2,2'-bipyridine-4,4'-dicarboxylic acid (dcbpy) and characterized using ESI-Mass, 1H NMR, FT-IR and single crystal X-ray analysis. We are the first to report the crystal structure of the 4,4'-bis(benzimidazolyl)-2,2'-bipyridine (bimbpy) ligand. The photophysical properties of the compound in dimethyl sulfoxide and in the aqueous medium are studied. The interaction studies of bimbpy with bovine serum albumin (BSA) were performed with the fluorescence technique and it strongly binds with BSA.

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., Ereshanaik, M. C. Prabhakara, Naik H. S. Bhojya, H. M. Kumaraswamy, and Shafeeulla R. Mohammed. "Computational, Experimental and Pharmacological Studies of Cu(II), Co(II) and Ni(II) Metal Complexes containing Azo Schiff base Ligand." Research Journal of Chemistry and Environment 26, no. 11 (2022): 11–27. http://dx.doi.org/10.25303/2611rjce011027.

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The metal complexes containing Cu(II), Co(II) and Ni(II) metal ions were synthesised in the molar ratio of 1:2 [M:L] and azo Schiff base ligand as a primary ligand. The synthesized metal complexes were confirmed by the different analytical and spectroscopic techniques like UV-Visible, FT-IR, NMR, LC-MS and P-XRD techniques. The binding interaction of synthesized metal chelates with CT-DNA has been investigated by absorption spectra, viscosity measurements and thermal denaturation techniques. The mode of binding of the metal complexes with calf-thymus DNA has been explored. The metal complexes

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Prasad Ratnala, V. R., F. B. Hulsbbergen, H. J. M. de Groot, and W. J. de Grip. "Analysis of histamine and modeling of ligand-receptor interactions in the histamine H 1 receptor for Magic Angle Spinning NMR studies." Inflammation Research 52, no. 10 (2003): 417–23. http://dx.doi.org/10.1007/s00011-003-1195-3.

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Baligar, Rajesh, and Vidyanand Revankar. "Coordination diversity of new mononucleating hydrazone in 3d metal complexes: synthesis, characterization and structural studies." Journal of the Serbian Chemical Society 71, no. 12 (2006): 1301–10. http://dx.doi.org/10.2298/jsc0612301b.

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The mononucleating hydrazone ligand LH3, a condensation product of salicyloylhydrazine and (2-formylphenoxy)acetic acid, was synthesized and its coordination behavior with first row transition metal(II) ions was investigated by isolating and elucidating the structure of the complexes using elemental analysis, conductivity and magnetic susceptibility measurements, as well as IR, 1H-NMR, electronic and EPR spectral techniques. The ligand forms mononuclear metal(II) complexes of the type [CoLH(H 2O)2], [NiLH(H 2O)2], [CuLH] and [ZnLH]. The ligand field parameters, Dq, B and ? values, in the case

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Velkov, Tony. "Interactions between Human Liver Fatty Acid Binding Protein and Peroxisome Proliferator Activated Receptor Selective Drugs." PPAR Research 2013 (2013): 1–14. http://dx.doi.org/10.1155/2013/938401.

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Fatty acid binding proteins (FABPs) act as intracellular shuttles for fatty acids as well as lipophilic xenobiotics to the nucleus, where these ligands are released to a group of nuclear receptors called the peroxisome proliferator activated receptors (PPARs). PPAR mediated gene activation is ultimately involved in maintenance of cellular homeostasis through the transcriptional regulation of metabolic enzymes and transporters that target the activating ligand. Here we show that liver- (L-) FABP displays a high binding affinity for PPAR subtype selective drugs. NMR chemical shift perturbation m

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Lyukmanova, Ekaterina, Maxim Zaigraev, Dmitrii Kulbatskii та ін. "Abstract OR-3: Integrative Structural Study of the Complex of Snake Toxin WTX with α7-type Nicotinic Acetylcholine Receptor". International Journal of Biomedicine 11, Suppl_1 (2021): S7—S8. http://dx.doi.org/10.21103/ijbm.11.suppl_1.or3.

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Background: Nicotinic acetylcholine receptors are ligand-gated ion channels present in the nervous system, epithelium, and the immune system. The α7-type nicotinic receptor (α7-nAChR) is a homopentameric membrane protein containing five ligand binding sites located at the interface between subunits in the extracellular domain of the receptor. α7-nAChR is considered a promising target for the treatment of cancer and cognitive dysfunction in Alzheimer's disease, schizophrenia, and depression. WTX is a non-conventional three-finger neurotoxin from the Naja kaouthia venom inhibiting α7-nAChR. WTX

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Ramgeetha, L., and K. Arunsunai Kumar. "Exploring the DNA Interaction and Antimicrobial Screening of Mixed Ligand Transition Metal(II) Complexes containing Isoniazid-Lawsone Schiff Base: Synthesis, Structural Elucidation and Molecular Docking." Asian Journal of Chemistry 37, no. 6 (2025): 1271–81. https://doi.org/10.14233/ajchem.2025.33699.

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Designing of novel metal-based molecular drugs is an effective approach to fight against the ongoing threat of antimicrobial, anticancer and antioxidant resistance. With this objective, in current work, novel mixed ligand Cu(II), Co(II), Ni(II) and Zn(II) complexes have been designed and prepared by coordinating isoniazid Schiff base as main ligand and lawsone as co-ligand. Moreover, the synthesis of these complexes have been explored with the purpose of creating stable and planar co-ligand (lawsone), thereby investigating their DNA interaction ability and other biological applications. The ge

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Bednarek, Elżbieta, Wojciech Bocian, Jerzy Sitkowski, Magdalena Urbanowicz, and Lech Kozerski. "New 5-Substituted SN38 Derivatives: A Stability Study and Interaction with Model Nicked DNA by NMR and Molecular Modeling Methods." International Journal of Molecular Sciences 24, no. 24 (2023): 17445. http://dx.doi.org/10.3390/ijms242417445.

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The new 5-substituted SN-38 derivatives, 5(R)-(N-pyrrolidinyl)methyl-7-ethyl-10-hydroxycamptothecin (1) and its diastereomer 5(S) (2), were investigated using a combination of nuclear magnetic resonance (NMR) spectroscopy and molecular modeling methods. The chemical stability, configuration stability, and propensity to aggregate as a function of concentration were determined using 1H NMR. The calculated self-association constants (Ka) were found to be 6.4 mM−1 and 2.9 mM−1 for 1 and 2, respectively. The NMR experiments were performed to elucidate the interaction of each diastereomer with a nic

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Rajesh, Sundaresan, Pooja Sridhar, Birke Andrea Tews, et al. "Structural Basis of Ligand Interactions of the Large Extracellular Domain of Tetraspanin CD81." Journal of Virology 86, no. 18 (2012): 9606–16. http://dx.doi.org/10.1128/jvi.00559-12.

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Hepatitis C virus (HCV) causes chronic liver disease, cirrhosis, and primary liver cancer. Despite 130 million people being at risk worldwide, no vaccine exists, and effective therapy is limited by drug resistance, toxicity, and high costs. The tetraspanin CD81 is an essential entry-level receptor required for HCV infection of hepatocytes and represents a critical target for intervention. In this study, we report the first structural characterization of the large extracellular loop of CD81, expressed in mammalian cells and studied in physiological solutions. The HCV E2 glycoprotein recognizes

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Jeslin Kanaga Inba, P., B. Annaraj, S. Thalamuthu, and M. A. Neelakantan. "Cu(II), Ni(II), and Zn(II) Complexes of Salan-Type Ligand Containing Ester Groups: Synthesis, Characterization, Electrochemical Properties, andIn VitroBiological Activities." Bioinorganic Chemistry and Applications 2013 (2013): 1–11. http://dx.doi.org/10.1155/2013/439848.

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A salen ligand on reduction and N-alkylation affords a novel [N2O2] chelating ligand containing ester groups [L = diethyl-2,2′-(propane-1,3-diylbis((2-hydroxy-3-methoxy benzyl)azanediyl))diacetate]. The purity of the ligand was confirmed by NMR and HPLC chromatograms. Its Cu(II), Ni(II), and Zn(II) complexes were synthesized and characterized by a combination of elemental analysis, IR, NMR, UV-Vis, and mass spectral data, and thermogravimetric analysis (TG/DTA). The magnetic moments, UV-Vis, and EPR spectral studies support square planar geometry around the Cu(II) and Ni(II) ions. A tetrahedra

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Eno, Ededet A., Emmanuel E. D. Okon, Hitler Louis, et al. "Synthesis, spectral characterization, DFT studies, and computational screening of 4‐amino‐3‐mercapto‐5‐methyl‐1,2,4‐triazole and its cadmium(II) mixed ligands complexes as potential antimalaria drug." Vietnam Journal of Chemistry 61, no. 2 (2023): 187–203. http://dx.doi.org/10.1002/vjch.202200110.

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AbstractIn this research paper we report the detailed synthesis, spectral (1H‐NMR, FT‐IR, and UV‐Vis), crystal structure determination, DFT studies, and molecular modeling of 4‐amino‐3‐mercapto‐5‐methyl‐1,2,4‐triazole (L2) Schiff base ligand and its complexes of cadmium as suitable bioactive agents for the treatment of malaria. From the spectroscopic results, the synthesized Schiff base has potentialtridentate coordination with themetal ion via hydroxy naphthalinic‐O, azomethine‐N and sulphur atom of the thione group. First principle theoretical calculations within the framework of density fun

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Sujatha, G., T. Pazhanisamy, M. Suresh, and P. Ramanathan. "Synthesis and docking studies of some novel heterocyclic moieties acting as superior inhibitors." Research Journal of Chemistry and Environment 28, no. 8 (2024): 16–22. http://dx.doi.org/10.25303/288rjce016022.

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We created new xanthene derivatives in this study for the traditional approach and the derivatives validity is supported by mass spectral, NMR and infrared imaging methods. In the current situation, the virus has been affecting a large number of people worldwide for the last two years. Docking studies were conducted to explore the potential binding mechanism of the target compounds and xanthene derivatives were used in the prediction of molecular docking for novel compounds. The lowest binding energies, which were verified by protein binding to the compounds, were -5.43, -5.57, -6.25, -5.99 an

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YAO, Letitia J., and Kevin H. MAYO. "Interactions of integrin GPIIb/IIIa-derived peptides with fibrinogen investigated by NMR spectroscopy." Biochemical Journal 315, no. 1 (1996): 161–70. http://dx.doi.org/10.1042/bj3150161.

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Three peptides derived from platelet integrin receptor glycoprotein αIIbβ3 (GPIIb/IIIa) have been identified recently as fibrinogen-binding sequences: GPIIb 300–314 and 656–667 and GPIIIa 211–223. NMR spectroscopy has been used here to investigate the interactions of these peptides with parent fibrinogen. Based on resonance broadening and chemical-shift changes of peptides in the presence and absence of fibrinogen, interactions in the fast ligand-exchange regime are apparent and interfacial residues can be proposed. Positively charged arginines and histidines, along with several hydrophobic re

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Sahoo, Amita R., and Matthias Buck. "Structural and Functional Insights into the Transmembrane Domain Association of Eph Receptors." International Journal of Molecular Sciences 22, no. 16 (2021): 8593. http://dx.doi.org/10.3390/ijms22168593.

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Eph receptors are the largest family of receptor tyrosine kinases and by interactions with ephrin ligands mediate a myriad of processes from embryonic development to adult tissue homeostasis. The interaction of Eph receptors, especially at their transmembrane (TM) domains is key to understanding their mechanism of signal transduction across cellular membranes. We review the structural and functional aspects of EphA1/A2 association and the techniques used to investigate their TM domains: NMR, molecular modelling/dynamics simulations and fluorescence. We also introduce transmembrane peptides, wh

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Haugaard-Jönsson, Linda M., Mohammed Akhter Hossain, Norelle L. Daly, David J. Craik, John D. Wade, and K. Johan Rosengren. "Structure of human insulin-like peptide 5 and characterization of conserved hydrogen bonds and electrostatic interactions within the relaxin framework." Biochemical Journal 419, no. 3 (2009): 619–27. http://dx.doi.org/10.1042/bj20082353.

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INSL5 (insulin-like peptide 5) is a two-chain peptide hormone related to insulin and relaxin. It was recently discovered through searches of expressed sequence tag databases and, although the full biological significance of INSL5 is still being elucidated, high expression in peripheral tissues such as the colon, as well as in the brain and hypothalamus, suggests roles in gut contractility and neuroendocrine signalling. INSL5 activates the relaxin family peptide receptor 4 with high potency and appears to be the endogenous ligand for this receptor, on the basis of overlapping expression profile

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Leone, Marilisa, Ricard A. Rodriguez-Mias, and Maurizio Pellecchia. "Selective Incorporation of 19F-Labeled Trp Side Chains for NMR-Spectroscopy-Based Ligand-Protein Interaction Studies." ChemBioChem 4, no. 7 (2003): 649–50. http://dx.doi.org/10.1002/cbic.200300597.

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