Molecular Template Research Articles

Target Ligand Separation and Identification of Isoforsythiaside as a Histone Lysine-Specific Demethylase 1 Covalent Inhibitor Against Breast Cancer Metastasis.

Histone lysine-specific demethylase 1 (LSD1) is hyperactive in breast cancer, which is associated with the metastasis of the tumor. Current irreversible LSD1 inhibitors are all synthesized by covalently binding to the flavin adenine dinucleotide cofactor, which often have side effects due to the high affinity for a variety of targets. Here, we identified isoforsythiaside (IFA), a natural phenylpropanoid glycoside isolated from Forsythia suspensa, as a novel covalent inhibitor of LSD1. The target ligand fishing technique and LC-MS/MS analysis identified that IFA could covalently bind to the Ser817 residue of LSD1 by α,β-unsaturated ketone moiety to block the amine oxidase-like domain of LSD1. Moreover, RBMS3/Twist1/MMP2, the downstream signaling pathway of LSD1, was activated after IFA treatment to inhibit the metastasis of MDA-MB-231 cells in vitro and in vivo. This study provided novel molecular templates for development of LSD1 covalence-binding inhibitor and laid a foundation for developing agents against breast carcinoma metastasis for targeting LSD1.

Testing the molecular cloud paradigm for ultra-high-energy gamma ray emission from the direction of SNR G106.3+2.7

Context. Supernova remnants (SNRs) are believed to be capable of accelerating cosmic rays (CRs) to PeV energies. SNR G106.3+2.7 is a prime PeVatron candidate. It is formed by a head region, where the pulsar J2229+6114 and its boomerang-shaped pulsar wind nebula are located, and a tail region containing SN ejecta. The lack of observed gamma ray emission from the two regions of this SNR has made it difficult to assess which region would be responsible for the PeV CRs. Aims. We aim to characterize the very-high-energy (VHE, 0.1–100 TeV) gamma ray emission from SNR G106.3+2.7 by determining the morphology and spectral energy distribution of the region. This is accomplished using 2565 days of data and improved reconstruction algorithms from the High Altitude Water Cherenkov (HAWC) Observatory. We also explore possible gamma ray production mechanisms for different energy ranges. Methods. Using a multi-source fitting procedure based on a maximum-likelihood estimation method, we evaluate the complex nature of this region. We determine the morphology, spectrum, and energy range for the source found in the region. Molecular cloud information is also used to create a template and evaluate the HAWC gamma ray spectral properties at ultra-high-energies (UHE, > 56 TeV). This will help probe the hadronic nature of the highest-energy emission from the region. Results. We resolve one extended source coincident with all other gamma ray observations of the region. The emission reaches above 100 TeV and its preferred log-parabola shape in the spectrum shows a flux peak in the TeV range. The molecular cloud template fit on the higher energy data reveals that the SNR’s energy budget is fully capable of producing a purely hadronic source for UHE gamma rays. Conclusions. The HAWC observatory resolves one extended source between the head and the tail of SNR G106.3+2.7 in the VHE gamma ray regime. The template fit suggests the highest energy gamma rays could come from a hadronic origin. However, the leptonic scenario, or a combination of the two, cannot be excluded at this time.

Viscoelastic and antimicrobial dental care bioplastic with recyclable life cycle

Medical plastic-appliance-based healthcare services, especially in dentistry, generate tremendous amounts of plastic waste. Given the physiological features of our mouth, it is desirable to substitute dental care plastics with viscoelastic and antimicrobial bioplastics. Herein, we develop a medical-grade and sustainable bioplastic that is viscoelastic enough to align the tooth positions, resists microbial contamination, and exhibits recyclable life cycles. In particular, we devise a molecular template involving entanglement-inducing and antimicrobial groups and prepare a silk fibroin-based dental care bioplastic. The generated compactly entangled structure endows great flexibility, toughness, and viscoelasticity. Therefore, a satisfactory orthodontic outcome is accomplished, as demonstrated by the progressive alignment of male rabbit incisors within the 2.5 mm range. Moreover, the prepared bioplastic exhibits resistance to pathogenic colonization of intraoral microbes such as Streptococcaceae and Veillonellaceae. Because the disentanglement of entangled domains enables selective separation and extraction of the components, the bioplastic can be recycled into a mechanically identical one. The proposed medical-grade and sustainable bioplastic could potentially contribute to a green healthcare future.

Machine learning for exoplanet detection in high-contrast spectroscopy: Revealing exoplanets by leveraging hidden molecular signatures in cross-correlated spectra with convolutional neural networks

The new generation of observatories and instruments (VLT/ERIS, JWST, ELT) motivate the development of robust methods to detect and characterise faint and close-in exoplanets. Molecular mapping and cross-correlation for spectroscopy use molecular templates to isolate a planet's spectrum from its host star. However, reliance on signal-to-noise ratio metrics can lead to missed discoveries, due to strong assumptions of Gaussian-independent and identically distributed noise. We introduce machine learning for cross-correlation spectroscopy (MLCCS). The aim of this method is to leverage weak assumptions on exoplanet characterisation, such as the presence of specific molecules in atmospheres, to improve detection sensitivity for exoplanets. The MLCCS methods, including a perceptron and unidimensional convolutional neural networks, operate in the cross-correlated spectral dimension, in which patterns from molecules can be identified. The methods flexibly detect a diversity of planets by taking an agnostic approach towards unknown atmospheric characteristics. The MLCCS approach is implemented to be adaptable for a variety of instruments and modes. We tested this approach on mock datasets of synthetic planets inserted into real noise from SINFONI at the K-band. The results from MLCCS show outstanding improvements. The outcome on a grid of faint synthetic gas giants shows that for a false discovery rate up to $5<!PCT!>$, a perceptron can detect about $26$ times the amount of planets compared to an S/N metric. This factor increases up to $77$ times with convolutional neural networks, with a statistical sensitivity (completeness) shift from $0.7<!PCT!>$ to $55.5<!PCT!>$. In addition, MLCCS methods show a drastic improvement in detection confidence and conspicuity on imaging spectroscopy. Once trained, MLCCS methods offer sensitive and rapid detection of exoplanets and their molecular species in the spectral dimension. They handle systematic noise and challenging seeing conditions, can adapt to many spectroscopic instruments and modes, and are versatile regarding planet characteristics, enabling the identification of various planets in archival and future data.

Ion Exchange-Mediated 3D Cross-Linked ZIF-L Superstructure for Flexible Electrochemical Energy Storage.

Metal-organic frameworks (MOFs) are considered as a promising candidate for advancing energy storage owing to their intrinsic multi-channel architecture, high theoretical capacity, and precise adjustability. However, the low conductivity and poor structural stability lead to unsatisfactory rate and cycling performance, greatly hindering their practical application. Herein, we propose a sea urchin-like Co-ZIF-L superstructure using molecular template to induce self-assembly followed by ion exchange method, which shows improved conductivity, successive channels, and high stability. The ion exchange can gradually etch the superstructure, leading to the reconstruction of Co-ZIF-L with three-dimensional (3D) cross-linked ultrathin porous nanosheets. Moreover, the precise control of Co to Ni ratios can construct effective micro-electric field and synergistically enhance the rapid transfer of electrons and electrolyte ions, improving the conductivity and stability of CoNi-ZIF-L. The Co6.53Ni-ZIF-L electrode exhibits a high specific capacity (602 F g-1 at 1 A g-1) and long cycling stability (95.3 % retention after 4,000 cycles at 5 A g-1). The Co6.53Ni-ZIF-L//AC asymmetric flexible supercapacitor employing gel electrolyte also exhibits excellent cycling stability (93.3 % retention after 4000 cycles at 5 A g-1). This discovery provides valuable insights for electrode material selection and energy storage efficiency improvement.

Ion Exchange‐Mediated 3D Cross‐Linked ZIF‐L Superstructure for Flexible Electrochemical Energy Storage

AbstractMetal–organic frameworks (MOFs) are considered as a promising candidate for advancing energy storage owing to their intrinsic multi‐channel architecture, high theoretical capacity, and precise adjustability. However, the low conductivity and poor structural stability lead to unsatisfactory rate and cycling performance, greatly hindering their practical application. Herein, we propose a sea urchin‐like Co‐ZIF‐L superstructure using molecular template to induce self‐assembly followed by ion exchange method, which shows improved conductivity, successive channels, and high stability. The ion exchange can gradually etch the superstructure, leading to the reconstruction of Co‐ZIF‐L with three‐dimensional (3D) cross‐linked ultrathin porous nanosheets. Moreover, the precise control of Co to Ni ratios can construct effective micro‐electric field and synergistically enhance the rapid transfer of electrons and electrolyte ions, improving the conductivity and stability of CoNi‐ZIF‐L. The Co6.53Ni‐ZIF‐L electrode exhibits a high specific capacity (602 F g−1 at 1 A g−1) and long cycling stability (95.3 % retention after 4,000 cycles at 5 A g−1). The Co6.53Ni‐ZIF‐L//AC asymmetric flexible supercapacitor employing gel electrolyte also exhibits excellent cycling stability (93.3 % retention after 4000 cycles at 5 A g−1). This discovery provides valuable insights for electrode material selection and energy storage efficiency improvement.

Recurrent evolution of adhesive defence systems in amphibians by parallel shifts in gene expression

Natural selection can drive organisms to strikingly similar adaptive solutions, but the underlying molecular mechanisms often remain unknown. Several amphibians have independently evolved highly adhesive skin secretions (glues) that support a highly effective antipredator defence mechanism. Here we demonstrate that the glue of the Madagascan tomato frog, Dyscophus guineti, relies on two interacting proteins: a highly derived member of a widespread glycoprotein family and a galectin. Identification of homologous proteins in other amphibians reveals that these proteins attained a function in skin long before glues evolved. Yet, major elevations in their expression, besides structural changes in the glycoprotein (increasing its structural disorder and glycosylation), caused the independent rise of glues in at least two frog lineages. Besides providing a model for the chemical functioning of animal adhesive secretions, our findings highlight how recruiting ancient molecular templates may facilitate the recurrent evolution of functional innovations.

Formulation, Characterization and Stability Aspects of Mesoporous Silica Nanoparticles

Mesoporous silica nanoparticles are a type of inorganic nanoparticles having mesopores of 2 to 50 nm in size. The nanosized mesoporous particles of silica facilitate endocytosis in drug targeting without any side effects. Mesoporous silica nanoparticle (MSN) can be used to deliver a variety of therapeutic agents or gene delivery through active or chemical adsorption. MSNs can be used in the field of biomedical for the detection and treatment of various diseases like cancers, infection, inflammation, diabetes, bone-related disorders, cardiac diseases, neurodegenerative diseases, etc. The unique characteristics of MSNs in the form of easily adjustable pore size, surface area, particle size, pore volume, and surface morphology are advantageous not only in the biomedical field but also in the fields of biosensors, imaging, agriculture, thermal energy, and catalysis, etc. MSNs provide high surface area, easy surface functionalization, and controlled drug release. MSNs are formulated after condensation of silica in the presence of molecular templates like surfactants and polymers. This review article focused on giving in-depth knowledge about formulation techniques. Various types of excipients, such as catalysts, silica, solvents and surfactants utilized for the formulation of silica-based nanoparticles, have been summarized. The characterization of MSNs using suitable techniques was also reviewed. The stability of MSNs and factors affecting their stability is a crucial part of formulation development that is discussed here

Enzyme-responsive aptasensor based on the functionalized fluorescent protein chromophore derivative for the detection of alkaline phosphatase activity

Fluorescent proteins (FPs) based sensing strategies have been widely developed in bioanalytical applications. However, it still remains a challenge to realize the efficient and precise analysis. Recently, FPs chromophore and its derivatives with favorable optical properties are well-designed to simulate and replace the function of FPs by specifically binding to the selected fluorescent light-up aptamers (FLAPs), it is worthy note that there is still a lack of systematic approaches to remold these FPs mimics with enzyme-responsive functions. Taking alkaline phosphatase (ALP) as a research model, we here propose an ALP-responsive fluorescent DNA aptasensor (p-DAA) by utilizing a truncated Lettuce (tLet-10) FLAP and a phosphorylated DFHBI-derivative (ALP-DFSS) for achieving ALP activity analysis. Taking the HBI-chromophore as the remolding molecular template, ALP-DFSS has been successfully synthesized and characterized to response to ALP activity. With phosphate group substitution in ALP-DFSS, the decayed fluorescence of p-DAA can be observed by forming the complex of tLet-10/ALP-DFSS. While the turn-on fluorescence of p-DAA will be obtained by the ALP-triggered dephosphorylation process and further exhibit the label-free, fast-response, specific, and sensitive detection performances for both evaluating ALP activity and the inhibition efficiency of ALP inhibitor. Moreover, p-DAA allow the spiked ALP analysis in serum samples and is also applied for realizing the visual differentiation between normal cell line and cancer cell line by responding the endogenous ALP, which holds the great potential in guiding the chromophores functionalization and exploring aptasensing related biological research.

Precision engineering of nano-assemblies in superfluid helium by the use of van der Waals forces

The ability to precisely engineer nanostructures underpins a wide range of applications in areas such as electronics, optics, and biomedical sciences. Here we present a novel approach for the growth of nanoparticle assemblies that leverages the unique properties of superfluid helium. Unlike viscous solvents at or near room temperature, superfluid helium provides an unperturbed and cold environment in which weak van der Waals interactions between molecular templates and metal atoms become significant and can define the spatial arrangement of nanoparticles. To demonstrate this concept, diol and porphyrin-based molecules are employed as templates to grow gold nanoparticle assemblies in superfluid helium droplets. After soft-landing on a solid surface to remove the helium, transmission electron microscopy (TEM) imaging shows the growth of gold nanoparticles at specific binding sites within the molecular templates where the interaction between gold atoms and the molecular template is at its strongest.

Incarvine C and its analogues inhibit the formation of cell cytoskeleton by targeting Rac1

Ras-related C3 botulinum toxin substrate 1 (Rac1) has emerged as a key regulator in the treatment of cancer metastasis because of its involvement in the formation of cell plate pseudopods and effects on cell migration. In this study, we found that incarvine C, a natural product isolated from Incarvillea sinensis, and its seven analogues exhibited antitumour activity by inhibiting cell cytoskeleton formation, with moderate cytotoxicity. Accordingly, these compounds inhibited the cytoskeleton-mediated migration and invasion of MDA-MB-231 cells, with inhibition rates ranging from 37.30 % to 69.72 % and 51.27 % to 70.90 % in vitro, respectively. Moreover, they induced G2/M phase cell cycle arrest in MDA-MB-231 cells. A pull-down assay revealed that the interaction between Rac1 and its downstream effector protein PAK1 was inhibited by these compounds and that the compound Ano-6 exhibited substantial activity, with an inhibition rate of more than 90 %. Molecular docking showed that incarvine C and its analogues could bind to the nucleotide-binding pocket of Rac1, maintaining high levels of inactivated Rac1. As Ano-6 exhibited significant activity in vitro, its anti-cancer activity was tested in vivo. Four weeks of oral treatment with Ano-6 was well-tolerated in mice, and it induced a potential anti-tumour response in xenografts of MDA-MB-231 cells. Further studies demonstrated that Ano-6 was enriched in tumour tissues after 2 h of administration and induced an increase in the number of dead tumour cells. In summary, these findings not only reveal the mechanism of incarvine C but also provide a new molecular template for Rac1 inhibitors and identify a promising candidate for breast cancer treatment.

Molecular templating of layered halide perovskite nanowires.

Layered metal-halide perovskites, or two-dimensional perovskites, can be synthesized in solution, and their optical and electronic properties can be tuned by changing their composition. We report a molecular templating method that restricted crystal growth along all crystallographic directions except for [110] and promoted one-dimensional growth. Our approach is widely applicable to synthesize a range of high-quality layered perovskite nanowires with large aspect ratios and tunable organic-inorganic chemical compositions. These nanowires form exceptionally well-defined and flexible cavities that exhibited a wide range of unusual optical properties beyond those of conventional perovskite nanowires. We observed anisotropic emission polarization, low-loss waveguiding (below 3 decibels per millimeter), and efficient low-threshold light amplification (below 20 microjoules per square centimeter).

Free-Standing DNA Origami Superlattice to Facilitate Cryo-EM Visualization of Membrane Vesicles.

Technological breakthroughs in cryo-electron microscopy (cryo-EM) methods open new perspectives for highly detailed structural characterizations of extracellular vesicles (EVs) and synthetic liposome-protein assemblies. Structural characterizations of these vesicles in solution under a nearly native hydrated state are of great importance to decipher cell-to-cell communication and to improve EVs' application as markers in diagnosis and as drug carriers in disease therapy. However, difficulties in preparing holey carbon cryo-EM grids with low vesicle heterogeneities, at low concentration and with kinetic control of the chemical reactions or assembly processes, have limited cryo-EM use in the EV study. We report a straightforward membrane vesicle cryo-EM sample preparation method that assists in circumventing these limitations by using a free-standing DNA-affinity superlattice for covering holey carbon cryo-EM grids. Our approach uses DNA origami to self-assemble to a solution-stable and micrometer-sized ordered molecular template in which structure and functional properties can be rationally controlled. We engineered the template with cholesterol-binding sites to specifically trap membrane vesicles. The advantages of this DNA-cholesterol-affinity lattice (DCAL) include (1) local enrichment of artificial and biological vesicles at low concentration and (2) isolation of heterogeneous cell-derived membrane vesicles (exosomes) from a prepurified pellet of cell culture conditioned medium on the grid.

Large‐Area Deposition of Highly Crystalline F4‐Tetracyanoquinodimethane Thin Films by Molecular Step Templates

Theoretical studies have unequivocally determined the exceptional electron transport properties of the fluorinated tetracyanoquinodimethane (Fx‐TCNQ) family, presenting a promising avenue for the realization of high‐performance n‐channel organic thin‐film transistors (OTFTs). However, owing to the intrinsic low crystallinity of this class of materials, Fx‐TCNQ‐based n‐channel OTFTs have not been experimentally achieved so far. Herein, a molecular step template (MST)‐assisted method that dramatically improves the crystallinity of F4‐TCNQ thin films is reported. The MST not only lowers the nucleation barrier of F4‐TCNQ molecules along the in‐plane direction but also reduces the nucleation density. This approach facilitates the realization of compact, oriented, and highly crystalline F4‐TCNQ thin films, resulting in impressive electron mobility of up to 2.58 cm2 V−1 s−1. Notably, this achievement surpasses the electron mobility of F4‐TCNQ thin films fabricated without the MST by a factor of 107. Furthermore, the incorporation of the p‐type MST provides a novel pathway for constructing complementary inverters, showcasing a high voltage gain of 112.6 V V−1 and a substantial noise margin of 89.3% with exceptional uniformity. In this work, a general and efficient route is paved to produce high‐performance n‐channel OTFTs toward organic complementary circuits.

Fabrication of Flexible and Conductive Microneedle Array Electrodes from Silk Fibroin by Mesoscopic Engineering

AbstractConventional electrodes are of significant challenges in acquiring bioelectric signals concerning a high signal‐to‐noise ratio (SNR), long‐term and comfortable wear, low motional noise, etc. To resolve these issues, silk fibroin (SF) materials are adopted to create flexible microneedle array electrodes (FMNA‐electrode) based on meso‐engineering. The research approaches involve constructing flexible conductive electrodes from non‐conductive and bristle‐regenerated SF. By controlling the molecular interchain nucleation in the refolding process of unfolded regenerated SF molecules, this goal can be achieved. In this process, silver nanowires (Ag NWs) are adopted as meso‐dopants to reconstruct the meso‐electronic structure of SF films at the surface, while polyurethane (PU) is selected as molecular templates to facilitate the molecular nucleation in the refolding of SF molecules. This leads to the occurrence of SF‐PU meso‐hybridization, giving rise to more flexible meso‐hybridized SF. The SF‐PU FMNA‐electrode demonstrates biocompatibility, comfort wearing, long‐term monitoring capability, low motional noise, and a high SNR in the application of collecting ECG, EMG, and EOG signals. The outperformance of SF‐PU FMNA‐electrode is superior to both conventional wet and commercially available dry electrodes, paving the way for the next generation of flexible, skin‐friendly, durable, and high‐performance health monitoring devices and brain‐machine interfaces.

Molecular Templates on Surfaces by Exploiting Supramolecular Chemistry in Langmuir–Blodgett Monolayers

AbstractAttaining precise control over molecular arrangements is of paramount importance for numerous applications in nanotechnology, particularly in constructing molecular templates to accurately immobilize target materials on surfaces. A strategic combination of supramolecular and interfacial chemistry may serve to build a well‐organized molecular network, enabling the subsequent location of target molecules on specific positions of a surface. A supramolecular complex (compound 1) comprised of a melamine unit forming hydrogen bonds with dendritic arms terminated in a coumarin unit is utilized, which readily undergoes photodimerization. The research demonstrates the formation of well‐organized Langmuir films of compound 1 which can be transferred on substrates at low surface pressures adopting a lying‐flat orientation. Upon irradiation of the pristine films at 365 nm the coumarin units undergo photo‐cross linking, leading to the formation of a compact photo‐crosslinked film. Incubation of these photo‐crosslinked films in a solution containing 1‐hexanethiol results in the withdrawal of the melamine and the chemisorption of two thiol molecules per each melamine unit. The nanopores created by the removal of the melamine core are attributed to the disruption of hydrogen bonds in compound 1 by the thiols. This precisely defined molecular network holds significant promise as a template for orchestrating the arrangement of functional materials on surfaces.

Remodeling the Electronic Structure of Metallic Nickel and Ruthenium via Alloying in a Molecular Template for Sustainable Hydrogen Evolution.

The reasonably constructed high-performance electrocatalyst is crucial to achieve sustainable electrocatalytic water splitting. Alloying is a prospective approach to effectively boost the activity of metal electrocatalysts. However, it is a difficult subject for the controllable synthesis of small alloying nanostructures with high dispersion and robustness, preventing further application of alloy catalysts. Herein, we propose a well-defined molecular template to fabricate a highly dispersed NiRu alloy with ultrasmall size. The catalyst presents superior alkaline hydrogen evolution reaction (HER) performance featuring an overpotential as low as 20.6 ± 0.9 mV at 10 mA·cm-2. Particularly, it can work steadily for long periods of time at industrial-grade current densities of 0.5 and 1.0 A·cm-2 merely demanding low overpotentials of 65.7 ± 2.1 and 127.3 ± 4.3 mV, respectively. Spectral experiments and theoretical calculations revealed that alloying can change the d-band center of both Ni and Ru by remodeling the electron distribution and then optimizing the adsorption of intermediates to decrease the water dissociation energy barrier. Our research not only demonstrates the tremendous potential of molecular templates in architecting highly active ultrafine nanoalloy but also deepens the understanding of water electrolysis mechanism on alloy catalysts.

Patterning of Hybrid Metal Halide Perovskite via Printed Molecular Templates

AbstractPatterning metal halide perovskite thin films is a necessary pathway to expand their optoelectronic applications. However, developing a suitable patterning technique is challenging as conventional lithographic processes are either detrimental to the perovskite layer or lack compatibility with scalable fabrication processes used in the manufacturing of printed electronics. In this work, a complete bottom‐up patterning method is proposed based on de‐wetting from a hydrophobic molecular template, which constrains the perovskite ink to directly crystallize in selected hydrophilic regions. Octadecylphosphonic acid molecules are used as the hydrophobic template and are effectively transferred onto metal‐oxide substrates via micro‐contact printing. This allows for a low‐cost, rapid, and scalable micron‐scale patterning of perovskite thin films. Facile control over light transmittance is demonstrated by adjusting the amount of exposed area and the corresponding spectral shape changes shift the film's appearance toward being color‐neutral. Finally, the method's scalability and versatility are shown by fabricating 25 cm2 patterned films over rigid and flexible substrates.

Synthesis of furan-based intramolecular donor–acceptor type chiral–electroactive polymers having optical activity, laser diffraction, and structural color functions

ABSTRACT A series of intramolecular donor–acceptor type monomers was polymerized in cholesteric liquid crystal (Ch-LC) electrolyte solution as a chiral liquid crystal molecular template with helical structure. The polymers thus obtained showing fingerprint pattern with iridescence via imprinting of Ch-LC medium were characterized by infrared spectroscopy, cyclic voltammetry, ultraviolet–visible spectroscopy, circular dichroism, scanning electron microscopy, polarizing microscopy, and reflectance spectroscopy to evaluate optical characters and structural color. The polymer showed optically active–electrochromism. The intramolecular donor–accepter type polymer has intermolecular chiral aggregation in the manner of Ch-LC by molecular form imprinting.

Crystal structure, Hirshfeld surface analysis and ionic conduction properties of 4-(diphenylamino)benzaldehyde-4-(methyl)thiosemicarbazone additive with D-π-D molecular arrangement system

A new single crystal of 4-(diphenylamino)benzaldehyde-4-(methyl)thiosemicarbazone, featuring a D-π-D molecular template was synthesized and utilized as an additive in solid biopolymer electrolytes mixed with carboxymethyl cellulose (CMC) and propylene carbonate (PC). The additive was structurally characterized using single-crystal X-ray diffraction. This revealed a triclinic crystal structure belonging to the triclinic space group, P1−. The lattice parameters were determined as follows: a = 6.942(6) Å; b = 11.409(11) Å; c = 12.442(10) Å; α= 91.024(16)°; β= 104.264(12)°; γ= 107.496(12)°; V= 906.4(13)Å3 and Z= 2. Notably, the additive exhibited extensive π-electron delocalization, leading to the formation of infinite chains through C-H-π interactions and intermolecular hydrogen bonding, ultimately resulting in an inverse centrosymmetric dimer in the form of the R22(8) motif. Furthermore, a detailed Hirshfeld surface analysis of the additive revealed significant contributions from C···H/ H···C, H···S/S···H and H···N/ N···H interactions with 20.7%, 11.2% and 3.7% of the total Hirshfeld surface analysis, respectively. These interactions indicate the potential of the additive to facilitate efficient electron transfer processes. The conductivity (σ) of the CMC–PC–additive system determined at ambient temperature was 8.00 ×10−9 Scm−1. The dielectric properties showed that the system follows the non-Debye behavior, in which the conductivity is predominantly due to ion conduction via the hopping mechanism.