The interaction of small biologically active molecules in the nanocavity of supramolecular host is very interesting and thriving research area. In the presence of supramolecular host the absorption and emission properties of small biologically active molecules were modulated several folds compared to bulk solution. In this study we have investigated the supramolecular interaction of a cancer cell photosensitizer molecule harmane in the presence of cucurbit[7]uril (CB7) as host in aqueous buffer solution (pH∼7.2). We have used steady state absorption, emission and time resolved fluorescence spectroscopy techniques. The thermodynamics of the binding between harmane in the nanochannel of CB7 were studied by using isothermal titration calorimetry (ITC) method. The emission properties of harmane are modulated several fold in the presence of CB7. ITC study indicates that the complexation between harmane and CB7 are enthalpically favourable.
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http://dx.doi.org/10.1016/j.ijpharm.2015.07.016 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
Key Laboratory of Eco-Functional Polymer Materials of the Ministry of Education, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, P. R. China.
The development of well-defined three-dimensional supramolecular polymers presents significant challenges, particularly in achieving crystalline state structures. This study addresses this challenge by presenting the construction of a crystalline three-dimensional supramolecular polymer through the self-assembly of clamparene () and a naphthalene diimide derivative () in the solid state. The hierarchical self-assembly progresses from one-dimensional linear supramolecular polymers to two-dimensional supramolecular polymers and ultimately to a crystalline three-dimensional supramolecular polymer.
View Article and Find Full Text PDFBiomater Sci
January 2025
Department of Periodontology, College of Dentistry and Institute of Oral Bioscience, Jeonbuk National University, Jeonju, Republic of Korea.
Infected alveolar bone defects pose challenging clinical issues due to disrupted intrinsic healing mechanisms. Thus, the employment of advanced biomaterials enabling the modulation of several aspects of bone regeneration is necessary. This study investigated the effect of multi-functional nanoparticles on anti-inflammatory/osteoconductive characteristics and bone repair in the context of inflamed bone abnormalities.
View Article and Find Full Text PDFACS Nano
January 2025
School of Chemical Engineering and Technology, Tianjin University, Tianjin 300350, P. R. China.
Crown ethers (CEs), macrocyclic polyethers, have attracted significant attention in supramolecular chemistry. It is known that they have many isomers due to their flexibility. It is challenging to select some exact conformation and tune the following self-assembly structure of CEs, and it has rarely been reported to date.
View Article and Find Full Text PDFNat Commun
January 2025
Hubei Biomass-Resource Chemistry and Environmental Biotechnology Key Laboratory, Hubei Provincial Engineering Research Center of Emerging Functional Coating Materials, School of Resource and Environmental Sciences, Wuhan University, Wuhan, 430079, China.
Achieving a synergy of biocompatibility and extreme environmental adaptability with excellent mechanical property remains challenging in the development of synthetic materials. Herein, a "bottom-up" solution-interface-induced self-assembly strategy is adopted to develop a compressible, anti-fatigue, extreme environment adaptable, biocompatible, and recyclable organohydrogel composed of chitosan-lignosulfonate-gelatin by constructing noncovalent bonded conjoined network. The ethylene glycol/water solvent induced lignosulfonate nanoparticles function as bridge in chitosan/gelation network, forming multiple interfacial interactions that can effectively dissipate energy.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States.
Fragment-based quantum chemistry methods offer a means to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein-ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost.
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