Monomeric Structure Research Articles

Terpene polymerization via a binary neodymium-based catalytic system with di-n-butylmagnesium as a co-catalyst.

The development of materials from renewable resources has been increasing, intending to reduce the consumption of fossil sources, with terpenes being one of the main families that reduce the consumption of isoprene. The study of the binary catalytic system neodymium versatate/dibutyl magnesium (NdV3/Mg(n-Bu)2), for the coordination homopolymerization of β-myrcene and β-farnesene, was carried out analysing different [Nd] : [Mg] ratios (between 4 and 10). Reporting conversions of 92% and 83% at an [Nd] : [Mg] ratio of 8 for polymyrcene (PMy) and polyfarnesene (PFa), respectively, and microstructures comprising 1,4 content above 80% for both polymers (PMy, cis-59% and PFa, cis-83%). It was observed that PFa samples presented a higher 1,4-cis content in relation to PMy samples, presumably due to the size of the side group present in the monomer structure and due to steric hindrance; similarly, a 3,4 content of 14% (PMy) and 10% (PFa) was observed. The glass transition temperature of the PMy samples ranged from -63.7 °C to -66.5 °C, while for the PFa samples, it was between -75.4 °C and -75.5 °C. The binary [Nd] : [Mg] system used in the study predominantly exhibited a 1,4-cis content at [Nd] : [Mg] ratios of 8.

A conformational change of C-reactive protein drives neutrophil extracellular trap formation in inflammation

BackgroundC-reactive protein (CRP) represents a routine diagnostic marker of inflammation. Dissociation of native pentameric CRP (pCRP) into the monomeric structure (mCRP) liberates proinflammatory features, presumably contributing to excessive immune cell activation via unknown molecular mechanisms.ResultsIn a multi-translational study of systemic inflammation, we found a time- and inflammation-dependent pCRP dissociation into mCRP. We were able to confirm that mCRP co-localizes with leukocytes at the site of injury after polytrauma and therefore assessed whether the CRP conformation potentiates neutrophil activation. We found mCRP-induced neutrophil-extracellular trap formation in vitro and ex vivo involving nicotinamide adenine dinucleotide phosphate oxidase activation, p38/mitogen-activated protein kinase signaling, and histone H3 citrullination. Mimicking the trauma milieu in a human ex vivo whole blood model, we found significant mCRP generation as well as NET formation, prevented by blocking pCRP conformational changes.ConclusionsOur data provide novel molecular insights how CRP dissociation contributes to neutrophil activation as driver of various inflammatory disorders.

Nonconventional Full-Color Luminescent Polyurethanes: Luminescence Mechanism at the Molecular Orbital Level.

The study of structure-activity relationships is a top priority in the development of nontraditional luminescent materials. In this work, nonconjugated polyurethanes (PUs) with full-color emission (red, green, and blue) are easily obtained by control of the diol monomer structure and the polymerization conditions. Selected diol monomers introduced single, double, or triple bond repeating units into the main chain of the PUs, in order to understand how unsaturated bonds and H-bonds affect their luminescence from a molecular orbital viewpoint. Detailed experimental and theoretical results show that the PUs have different temperature-dependent behaviors related to the interplay of H-bonding, through-space n-π interactions, and aggregation properties. The potential applications of PUs in colorful displays, covert information transmission, and multifunctional bioimaging have been verified. This work provides a new general protocol for the simple preparation of multifunctional nonconventional fluorescent polymers and deepens the understanding of their luminescence mechanisms.

Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond.

Ethanethiol, also known as ethyl mercaptan, is an organosulfur compound that appears as a colorless liquid with a distinctive odor. It has been detected in the interstellar medium, and its self-association has been the subject of a few known experimental studies, where the SH vibrational mode was used. However, unlike the analogous ethanol dimer, the ethanethiol dimer has not been thoroughly explored theoretically. In this study, ethanethiol and dimers were investigated using the MP2 method with various basis sets to determine the properties and stability of these structures. For the monomer, both trans and gauche structures were computed, with the gauche conformer being more stable, consistent with the available data in the literature. Local mode decomposition analysis of monomers showed that the CH2 rocking mode, associated with the CSH bending, is present only for the gauche isomer aligning with the experimental assignments. Furthermore, eight stable dimer configurations were identified and categorized into three groups: trans-trans, gauche-gauche, and trans-gauche isomers. Among these, the trans-gauche isomer was found to be the most stable. Dispersion is the dominant term for the ethanethiol dimer.

Monomeric tri-coordinated bis(ferrocenyl)haloalumanes.

The reactions of the sterically demanding ferrocenyl lithium dimer (Fc*Li)2 (Fc* = 2,5-bis(3,5-di-t-butyl-phenyl)-1-ferrocenyl) with aluminum trihalides (AlCl3, AlBr3, and AlI3) to furnish the corresponding monomeric bis(ferrocenyl)haloalumanes are reported. In the case of the reaction with AlI3, an unexpected intramolecular 1,1'-aluminum migration in the ferrocenyl moiety was found to occur. Their monomeric structures with a tri-coordinated aluminum atom show affinitive Al⋯Fe interactions.

A simple and versatile photothermal dual-curing system design based on phytophenol derivatives and thiol chemistry for potential electronic encapsulant application

Given the diversity of thiol chemistry, researchers are actively exploring its potential as a versatile compound. This paper presents the synthesis of three bio-based multifunctional monomers (EPMG, EPBEG, EPBEF) containing allyl and epoxy groups using phytophenols (magnolol and eugenol) as raw materials. Photothermal dual curing was performed using pentaerythritol tetrakis(3-mercaptopropionate) (PETMP). Comprehensive studies and comparisons of the cured systems were conducted, including curing kinetics, mechanical properties, dielectric properties, and transmittance. The effect of the curing sequence was systematically investigated. The results demonstrate that as the curing proceeds, the mechanical properties and glass transition temperature (Tg) of the material improve significantly, and the dual curing process exhibits excellent bonding, dielectric, and ultraviolet (UV) shielding performance. Moreover, the differences in monomer structure (methoxy, benzene ring connection) also impact the properties of the monomers and the performance of the material. This work provides a novel approach to designing epoxy monomer structures and developing bio-based single-component dual-curing systems. This thiol-mediated dual-curing system has potential applications in electronic materials and personal protective equipment can contribute to achieving miniaturization, precision, and integration in various applications.

Dithienoarsinines: stable and planar π-extended arsabenzenes.

Stable planar dithienoarsinines were synthesized and structurally characterized. These compounds exhibit monomeric structures in the solution and solid states, avoiding dimerization, even in the absence of steric protection. They exhibited high global aromaticity with 14 or 22π-electron systems. In the solid state, intermolecular interactions through arsenic atoms were observed, and As⋯As interactions resulted in aggregation-induced emission enhancement properties with a significant bathochromic shift. The W(CO)5 complex displayed a significantly distorted coordination geometry owing to arsenic cooperative stacking and hydrogen interactions, resulting in a 1D alignment of the complex. Additionally, despite their aromatic nature, dithienoarsinines undergo reactions with alkynes or benzynes to form the corresponding [4 + 2] cycloadducts. Oxygen molecules oxidize the p-position of arsinine, leading to the formation of σ-dimerized compounds while retaining the aromaticity of the arsinine ring. In contrast, oxygen attacks the phosphorus atom in phosphinine, resulting in the formation of phosphinic acid with a loss of aromaticity.

Kinetics of multifunctional (meth)acrylates photopolymerization in the presence of aromatic imidazole

The photolysis of phenanthroline-containing imidazole in DMSO solution and the initiating ability of the compound in photopolymerization of multifunctional (meth)acrylates under LED irradiation (λ = 395 nm) under aerobic conditions were investigated for the first time. The relationship of kinetic parameters of photopolymerization with light intensity, chemical structure, and viscosity of multifunctional monomers was established.

First‐principles simulations of the fluorescence modulation of a COX‐2‐specific fluorogenic probe upon protein dimerization for cancer discrimination

AbstractCyclooxygenase‐2 (COX‐2) plays a crucial role in inflammation and has been implicated in cancer development. Understanding the behavior of COX‐2 in different cellular contexts is essential for developing targeted therapeutic strategies. In this study, we investigate the fluorescence spectrum of a fluorogenic probe, NANQ‐IMC6, when bound to the active site of human COX‐2 in both its monomeric and homodimeric forms. We employ a multiscale first‐principles simulation protocol that combines ground state MM‐MD simulations with multiple excited state adiabatic QM/MM Born‐Oppenheimer MD simulations based on linear response TD‐DFT, which allows to account for protein heterogeneity effects on excited‐state properties. Emission is then estimated from polarizable embedding TD‐DFT QM/MMPol calculations. Our findings indicate that the emission shift arises from dimerization of the highly overexpressed COX‐2 in cancer tissues, in contrast to the monomer structure present in inflammatory lesions and in normal cells with constitutive COX‐2. This spectral shift is linked to changes in specific protein–probe interactions upon dimerization due to changes in the environment, whereas steric effects related to modulation of the NANQ geometry by the protein scaffold are found to be minor. This research paves the way for detailed investigations on the impact of environment structural transitions on the spectral properties of fluorogenic probes. Moreover, the fact that COX‐2 exists as homodimer just in cancer tissues, but as monomer elsewhere, gives novel hints for therapeutical avenues to fight cancer and contributes to the development of drugs targeted to COX‐2 dimer in cancer, but without affecting constitutive COX‐2, thus minimizing off‐target effects.

Inhibitory Effect and Mechanism of Dancong Tea from Different Harvesting Season on the α-Glucosidase Inhibition In Vivo and In Vitro.

Tea polyphenols have been reported to decrease the rate of starch hydrolysis by inhibiting α-glucosidase. However, the effect of the tea harvesting season and the structure of catechin monomers on the inhibitory activity of α-glucosidase is not understood. In this study, the inhibitory effect and underlying mechanism of four seasons of Dancong tea against α-glucosidase were investigated by in vivo and in vitro experiments, multi-spectroscope and molecular dynamic. The Dancong tea harvested in spring and winter showed a stronger inhibitory effect on α-glucosidase due to a higher content of catechin, especially EGCG ((-)-epigallocatechin-3-gallate). The results of in vivo and in vitro experiments showed that EGCG and ECG ((-)-epicatechin-3-gallate) with a higher content of gallate and hydroxyl groups exhibited a stronger inhibitory effect on starch hydrolysis, rise of postprandial blood glucose and activities of α-glucosidase compared to EGC ((-)-epigallocatechin) and EC ((-)-epicatechin). These gallate and hydroxy groups were more effective in interacting with the amino acid residues in the active site of α-glucosidase, leading to structural changes in the enzyme. Certainly, the inhibitory effect of Dancong tea on α-glucosidase explains one of the mechanisms by which it helps alleviate diabetes; the other hypoglycaemic mechanisms of Dancong tea will be further explored.

Recent Advances in Polyurethane for Artificial Vascular Application.

Artificial blood vessels made from polyurethane (PU) have been researched for many years but are not yet in clinical use. The main reason was that the PU materials are prone to degradation after contact with blood and will also cause inflammation after long-term implantation. At present, PU has made progress in biostability and biocompatibility, respectively. The PU for artificial blood vessels still requires a balance between material stability and biocompatibility to maintain its long-term stability in vivo, which needs to be further optimized. Based on the requirement of PU materials for artificial vascular applications, this paper views the development of biostable PU, bioactive PU, and bioresorbable PU. The improvement of biostable PU from the monomer structure, chemical composition, and additives are discussed to improve the long-term biostability in vivo. The surface grafting and functionalization methods of bioactive PU to reduce thrombosis and promote endothelialization for improving biocompatibility are summarized. In addition, the bioresorbable PU for tissue-engineered artificial blood vessels is discussed to balance between the degradation rate and mechanical properties. The ideal PU materials for artificial blood vessels must have good mechanical properties, stability, and biocompatibility at the same time. Finally, the application potential of PU materials in artificial vascular is prospected.

A Spectrum-Tailored Polymer Dispersed Liquid Crystal Film for Energy-Saving Smart Windows.

The polymer dispersed liquid crystal (PDLC) holds potential application in smart windows, owing to its feasibility in regulating the transmittance of specific wavelength bands to improve energy utilization. Herein, a composite PDLC smart window is designed, which showcases high emissivity of 93.79% in the mid-infrared region and features the regulation of ultraviolet (UV), visible, and near-infrared (NIR) light. Titanate nanomaterials with diverse morphologies are synthesized and doped to endow the PDLC film with perfect UV shielding property and excellent electro-optical (E-O) performance. Subsequently, the E-O performance is further improved by modifying the structure of acrylate monomers, with the maximum transmittance exceeding 80%. Furthermore, the LaB6 layer is incorporated to effectively shield NIR light. Due to the synergistic effect of sunlight modulation and passive radiative cooling, the composite PDLC smart window can effectively lower the indoor temperature compared with traditional PDLC films. Eventually, the fabricated LaB6/PVA/PDLC smart window displays high contrast (210.65), a low threshold voltage (6.68V), and remarkable passive radiative cooling performance (cooling power of 131.24 m2K-1). Overall, the composite presents switchable transmittance in visible region, excellent UV-blocking (>99%), and high NIR shielding capacities, thereby broadening its potential application in the field of smart windows.

Effect of Gold Nanoparticles on the Conformation of Bovine Serum Albumin: Insights from CD Spectroscopic Analysis and Molecular Dynamics Simulations.

With the development of nanotechnology, there is growing interest in using nanoparticles (NPs) for biomedical applications, such as diagnostics, drug delivery, imaging, and nanomedicine. The protein's structural stability plays a pivotal role in its functionality, and any alteration in this structure can have significant implications, including disease progression. Herein, we performed a combined experimental and computational study of the effect of gold NPs with a diameter of 5 nm (5 nm Au-NPs) on the structural stability of bovine serum albumin (BSA) protein in the absence and presence of NaCl salt. Circular dichroism spectroscopy showed a loss in the secondary structure of BSA due to the synergistic effect of Au-NPs and NaCl, and Thioflavin T fluorescence assays showed suppressed β-sheet formation in the presence of Au-NPs in PBS, emphasizing the intricate interplay between NPs and physiological conditions. Additionally, molecular dynamics (MD) simulations revealed that 5 nm Au-NP induced changes in the secondary structure of the BSA monomer in the presence of NaCl, highlighting the initial binding mechanism between BSA and Au-NP. Furthermore, MD simulations explored the effect of smaller Au-NP (3 nm) and nanocluster (Au-NC with the size of 1 nm) on the binding sites of the BSA monomer. Although the formation of stable BSA-Au conjugates was revealed in the presence of NPs of different sizes, no specific protein binding sites were observed. Moreover, due to its small size, 1 nm Au-NC decreased helical content and hydrogen bonds in the BSA monomer, promoting protein unfolding more significantly. In summary, this combined experimental and computational study provides comprehensive insights into the interactions among Au nanosized substances, BSA, and physiological conditions that are essential for developing tailored nanomaterials with enhanced biocompatibility and efficacy.

Synthesis and characterization of novel Schiff base ligands and their Cu (II), Zn (II), Co (II), and Ni (II) complexes: DNA binding, antibacterial activity, and docking studies

In this paper, we describe the process of synthesizing and characterizing of cu (II), Ni (II), Co (II) and Zn (II) coordination compounds of 4,4’-((1E,1’E) -((4chloro-1,2phenylene) bis(azanylylidine)bis (methanylylidine)) bis (naphthalene-2-ol) [CAMD] Schiff base. Elemental analysis, molar conductance, spectral data (FT-IR, 1H NMR & 13C NMR, UV-visible, EPR, XRD and mass spectra), and thermogravimetric analysis (TGA) were used to establish their formation and validate their structures. All the complexes obtained as monomeric structure and the metal center moieties are four-coordinated with square planar geometry, according to the spectral analysis. Thermogravimetric analysis (TGA) was castoff to consider the decomposition of the complexes and Schiff base ligand. Herein, the calf thymus DNA (CT DNA) binding Goldfeather#12#kinships of complexes have been examined by UV–visible spectroscopy. All complexes interact with DNA through an intercalating way. In a series of dilution experiments with Kanamycin and Fluconazole as standards, the ligand and its metallic complexes (1-4) demonstrated antimicrobial activity against a variety of bacterial and fungal species, including Gram-positive (Staphylococcus aureus, Pseudomonas aeruginosa) and Gram-negative (Escherichia coli, Bacillus Subtilis, Salmonella Typhi), as well as fungal infections, as well as fungal infections, as well as fungal infections, as well as fungal infections, yeast infections, and yeast infections. The preliminary in vitro antimicrobial screening revealed that the newly synthesised Schiff base inhibits bacterial and fungal growth significantly, compared to standard drugs. Additionally in silico studies of molecular docking were also done for Schiff base ligand and its multiplexes in the active site of DNA Gyrase enzyme (PDB code:6TCK), demonstrating strong hydrogen bonding interactions of drug targets and can be used as antibacterial drugs angainst pathogens. The performance of complexes closely matched the reactivity order seen in in-vitro studies. Overall, the complexes are intriguing candidates for antimicrobial development. We intend to use these compounds in a therapeutic context. Synthesized substances were determined to be non-toxic after undergoing ADME/T analysis to assess their drug-likeness.

Impact of Abnormal Phosphorylation on the Oligomerization of Tau Repeat R2

AbstractBackgroundReversible post‐translational modifications, phosphorylation and dephosphorylation, on tau protein play a critical role in the microtubule (MT) modulation. However, abnormal tau phosphorylation, which occurs in tauopathies such as Alzheimer’s disease (AD), causes the dissociation of tau from MTs. The dissociated tau then aggregates into sequent forms from soluble oligomers to paired helical filaments (PHF), and insoluble neurofibrillary tangles (NFTs), a hallmark of AD. In this study, we examine the impact of abnormal phosphorylation on monomeric and dimeric structures of tau repeat R2 peptides, which is the essential segment for tau fibrillization and somehow can represent the full‐length tau.MethodsWild‐type tau repeat R2 (wtR2) was taken from an experimental structure of R2‐microtubule complex (PDB code 6CVN). The phosphorylated Ser289 R2 peptide (pS289R2), phosphorylated Ser293 R2 peptide (pS293R2), and phosphorylated Ser289 and Ser293 R2 peptide (pS289+pS293R2) were obtained by phosphorylating the wtR2 at Ser289 and/or Ser293 residues. Extensive replica exchange molecular dynamics simulations using all‐atom force field and explicit solvent were carried out. The structures of R2 monomers and dimers sampled by the simulations were characterized and compared.ResultsFor monomeric conformations, the phosphorylation enhances intramolecular interaction, compactness and β content. For dimeric cases, the phosphorylation increases intermolecular interaction, β‐sheet formation and turn‐coil structural transition. Interestingly, the phosphorylated residue strongly interacts with cations, resulting in a pSer‐cation‐pSer bridge.ConclusionOverall, our results suggest that abnormal phosphorylation at Ser289 and/or Ser293 accelerates the oligomerization of R2 peptides, and consequently it may promote tau aggregation. Furthermore, we also found a pSer‐cation‐pSer bridge formed, thus uncovering the essential role of cation ions in the oligomerization of the phosphorylated R2 repeat. Our findings suggest that phosphorylation at Ser289 and/or Ser293 should be taken into consideration when screening the inhibitors of tau oligomerization.

Synthesis of Amino Acid-Based Aromatic Poly(Ester Urea)s Using 4-Hydroxycinnamic Acid-Derived Diols.

Amino acid-based poly(ester urea)s are an attractive class of polymers that are of interest for a variety of biomedical applications. Generally, amino acid-based poly(ester urea)s are prepared by polymerization of diamines, which are obtained from the corresponding amino acids and aliphatic diols. This article presents an alternative synthetic strategy that uses diamine monomers obtained from aromatic, 4-hydroxycinnamic acid-derived diols. A library of structurally related diamine monomers has been prepared by coupling l-leucine to 4-hydroxycinnamic acid-based diols that incorporate alkyl spacers of different lengths. The exploration of 4-hydroxycinnamic acid as a building block is interesting as it can be obtained from various biological resources, such as for example lignin, and thus provides an opportunity to take advantage of (under-utilized) bio-based renewables for the design of new polymer materials. These diamine monomers can be copolymerized in a solvent-free, one-pot, two-step process using dimethyl carbonate as an environmentally sustainable reagent to afford amino acid-based aromatic poly(ester urea) homo- and copolymers with thermal properties that can be tuned by varying the chemical structure of the diamine monomer, or via copolymerization of two different monomers.

CHARACTERIZATION OF NEW MIXED AND HYBRID INORGANIC-ORGANIC MATERIALS BASED ON PHOSPHATES BY INFRARED SPECTROSCOPY

In this work we synthesized three inorganic-organic hybrid organic phosphate compounds of current interest due to their fascinating architectures and potential applications in supramolecular chemistry engineeringThese compounds were characterized mainly by elementary analysis and IR spectroscopies. they were synthesized from a reaction carried out in a common organic solvent between the monocyclohexylamine phosphate and〖SnBu〗_2 〖Cl〗_2 〖Y(CH〗_3 〖CO〗_2 )_(3.) or D_y 〖Cl〗_3.. Structures involving complex anions have been proposed. Structures involving complex anions have been proposed. In phosphate compounds, the anion is present in the form of〖HPO〗_4^(2-)and 〖HPO〗_4^(2-)The structures obtained are of the infinite type, monomer or with double metallic components. Phosphato compounds with rare earths gave new monomeric or double metallic component structures. The nine coordination (9) found in one of the metallic components is a coordination that we find with rare earths. The structural study of its complexes has shown that these cordination complexes can present promising catalytic activity for the oxidation and degradation of compounds such as methylene blue.

Exploring Chemokine Homodimer Stability: Structural Insights into CXC and CC Interfaces

Chemokine ligands play a pivotal role in immune response by mediating cell migration and coordinating cellular processes through interactions with chemokine receptors. Understanding their sequence and structural integrity is crucial for elucidating their biological functions and potential therapeutic applications. In this study, we investigate the dimer interface between two distinct homodimer topologies: CXC and CC homodimers. Despite nearly identical monomeric structures, the rigid CXC interface is characterized by interactions between the N-loop/β-sheet regions, while the more flexible CC interface involves interactions through the unstructured N-terminal regions. Our structural and biophysical analyses indicate no significant differences in the free energy of folding (2–8 kcal/mol) and binding (10–14 kcal/mol) between the two homodimer topologies, showing that their free energy is primarily driven by sequence. We hypothesize that the biological signal is driven by the malleability of the dimer, depending on the binding interface. Understanding these structural dynamics opens new possibilities for designing chemokine-based therapeutics to modulate immune responses in diseases such as cancer, inflammation, and autoimmune disorders.

Symmetry Breaking of Electronic Structure upon the π→π* Excitation in Anthranilic Acid Homodimer.

The main purpose of this study is to characterize the nature of the low-energy singlet excited states of the anthranilic acid homodimer (AA2) and their changes (symmetry breaking) caused by deformation of the centrosymmetric, ground state structure of AA2 towards the geometry of the S1 state. We employ both the correlated ab initio methods (approximate Coupled Clusters Singles and Doubles-CC2 and CASSCF/NEVPT2) as well as the DFT/TDDFT calculations with two exchange-correlation functionals, i.e., B3LYP and CAM-B3LYP. The composition of the wavefunctions is investigated using the one-electron transition density matrix and difference density maps. We demonstrate that in the case of AA2, small asymmetric distortions of geometry bring about unproportionally large changes in the excited state wavefunctions. We further provide comprehensive characterization of the AA2 electronic structure, showing that the excitation is nearly completely localized on one of the monomers, which stands in agreement with the experimental evidence. The excitation increases the π-electronic coupling of the substituents and the aromatic ring, but only in the excited monomer, while the changes in the electronic structure of the unexcited monomer are negligible (after geometry relaxation). The increased electronic density strengthens both intra- and intermolecular hydrogen bonds formed by the carbonyl oxygen atom of the excited monomer, making them significantly stronger than in the ground state. Although the overall pattern of changes remains qualitatively consistent across all methods employed, CC2 predicts more pronounced excitation-induced modifications of the electronic structure compared to the more routinely used TDDFT approach. The most important deficiency of the B3LYP functional in the present context is locating two charge-transfer states at erroneously low energies, in close proximity of the S1 and S2 states. The range-corrected CAM-B3LYP exchange-correlation functional gives a considerably improved description of the CT states at the price of overshot excitation energies.

Important Structural Features to Enhance Na-Ionic Conductivity in Single-Ion-Conducting Polymer Electrolytes

Polymeric solid electrolytes (SPEs) have excellent properties such as high safety and long life and are expected to be put to practical use as next-generation all-solid-state lithium secondary battery electrolyte. Single ion-conducting polymer electrolytes (SICPEs) are one of SPEs and have a structure in which the anion is covalently bonded to the polymer. They therefore have the advantage of high cation transference number, and a long lifetime because ionic polarization is less likely to occur. However, as the ionic conductivity is comparable to that of conventional SPE, it is necessary to clarify the structure that facilitates ion diffusion to further improve ionic conductivity. In this study, machine-learning combined with first-principles calculations and molecular dynamics (MD) were used to elucidate the important features for high Na-ionic conductivity in SICPEs.The diffusion of ions within the polymer is related to the desorption rate of ions from the strong interaction site in the polymer. Therefore, the adsorption energies (Eads) for thirteen different SICPEs monomer structures were firstly evaluated by a density functional theory (DFT) calculation. Among of the investigated SICPEs, the monomer structure of poly [lithium malonato oligo (ethylene glycolato) orthoborate] (MEGB) is explained as an example. In this polymer model, cations coordinate near anions with weak interaction to surrounding ether oxygen atoms. To consider multiple possible adsorption structure, DFT calculations were performed for several adsorption configurations and the one with the most stable energy was adopted. In addition, a bulk model of the electrolyte was prepared for SICPEs to perform MD simulations at 298 K to investigated 3D level structural features.The correlation between calculated Eads and literature values of their ionic conductivity (σ) is summarized and a reasonable correlation between Eads and σ was observed, indicating that the desorption process of ions from strong polymer interaction is dominant for diffusion dynamics. A high interaction energy between ions and polymers would suppress ion diffusion, resulting in a low ionic conductivity. Adsorption energy correlates with the distance between the anion atom and Na ion. The electronic structure of polymers such as HOMO/ LUMO was also investigated, however, there was no significant correlation has been observed. The free volumes of polymers were also estimated using the structure obtained by MD. The ratio of free volume against the total volume of the polymer was between 20 – 30 %. That free volume has no relation with the Na-ion conductivity. These results indicate that the Na-ionic conductivity is mainly governed by the interaction with the polymer chains, and the dynamics of Na-ion diffusion through the polymer chains and adsorption process to the strong interaction site are not significant in determining the Na-ionic conductivity. In the presentation, based on these results, novel polymer structures to enhance the Na-ionic conductivity will be presented with some validation data.