Precise Structure Research Articles

Morphology Determination of Luminescent Carbon Nanotubes by Analytical Super-Resolution Microscopy Approaches.

The ability to determine the precise structure of nano-objects is essential for a multitude of applications. This is particularly true of single-walled carbon nanotubes (SWCNTs), which are produced as heterogeneous samples. Current techniques used for their characterization require sophisticated instrumentation, such as atomic force microscopy (AFM), or compromise on accuracy. In this paper, we propose to use super-resolution microscopy (SRM) to accurately determine the morphology (orientation, length, and shape) of individual luminescent SWCNTs. We generate super-resolved images using three recently published SRM analytical software packages (DPR, eSRRF, and MSSR) and metrologically compare their performances to determine the morphological properties of SWCNTs. For this, ground-truth information on nanotube morphologies was obtained using polarization measurements and AFM to directly correlate the results from SRM at the single particle level. We show a more than 4-fold improvement in resolution over standard photoluminescence imaging, revealing hidden morphologies as efficiently as AFM. We finally demonstrate that DPR, and eventually eSRRF, can effectively assess SWCNT length distribution in a much faster and more accessible way than AFM. We believe that this approach can be generalized to other types of luminescent nanostructures and thus become a standard for rapid and accurate characterization of samples.

High‐Pressure Cell for In Situ Grazing Incidence XAS Characterization of Model Catalysts on Planar Supports

AbstractThe growing interest in physically deposited model catalysts for uncovering complex structure‐activity relationships is spurred by the possibility of depositing nanoparticles of precise atomic structure and composition using cluster‐beam sources. However, the limitations accompanying these synthesis techniques, such as low deposition rates and flat sample geometry, present a challenge for in situ structural characterization using bulk‐sensitive methods, such as X‐ray absorption spectroscopy (XAS), especially at elevated pressures (1–100 bar). To overcome this challenge, we constructed an in situ XAS cell operating in a grazing incidence (GI) geometry. The GIXAS cell was used to investigate the structure of cluster‐beam‐generated Pd and Au0.3Ag0.7 nanoparticles under CO2‐to‐methanol hydrogenation conditions (230 °C, 20 bar, CO2:H2=1 : 3). These nanoparticles, with metal loading of 0.96–10 μg cm−2, demonstrated stability and resistance to sintering upon activation in H2 at 120 °C and catalytic conditions, revealed by in situ XAS. The promising results from our work will help bridge the gap in the investigation of model catalytic materials produced by gas‐phase cluster deposition at industrially relevant pressures and temperatures, which is vital for a mechanistic understanding of catalytic processes.

Developing single ligand strategy for engineering a high-performance photocatalyst with the pore space partition and open-metal sites

Realizing the precise structure design and functional customization of photocatalysts is essential for achieving high conversion and selectivity. Herein, we propose an innovative pore space partition strategy for constructing a high-performance photocatalyst from a single ligand by regulating the group modification and symmetry of the ligand, which solves the problem of open-metal sites occupation. A novel polyoxometalate-based metal-organic framework, CoW–BTIz, was synthesized successfully from a new donor-acceptor-donor type photosensitizer 4, 7-bis (imidazolyl) benzothiazole, Co cations and electron sponge [BW12O40]5– anions. The push−pull effect of the D–A–D units in the confined spatial ensures the charge rapid transport processes. Incorporating POM into photoactive MOF is beneficial to produce single •O2– via type I pathway primarily in air atmosphere by photogenerated electron transfer. CoW–BTIz gave a high yield in the aerobic synthesis of 2-arylbenzothiazole and the cyclization of thioamide to 1,2, 4-thiadiazole by the synergetic effect of each component in mild conditions.

Atomically precise Cu32 nanoclusters with selenide doping: Synthesis, bonding, and catalysis

AbstractCopper nanoclusters with stable compositions and precise structures have long been sought after, as they possess properties that are absent in gold and silver counterparts. However, the creation of copper nanoclusters with novel compositions, structures, and functionalities remains largely unexplored in the literature. In this study, we demonstrate that selenide doping is an effective method for fabricating stable copper nanostructures through controlled synthesis and structure determination of a copper–selenide nanocluster. The nanocluster of [Cu32Se7(BnSe)18(PPh3)6]+ (denoted as Cu32Se7, Bn is benzyl) has been prepared by reducing copper salts in the presence of organic diselenides. The atomic structure of the Cu32Se7 cluster, accurately determined through single‐crystal X‐ray diffraction, reveals a core–shell arrangement of Cu20Se7@Cu12(BnSe)18(PPh3)6, where Se2− anions are well dispersed in the Cu20 framework. Notably, this cluster represents a rare example of copper–selenide semiconductor nanoclusters. Experimental and theoretical analysis shows strong interactions between Se ligands and metal atoms, resulting in high stability of the Cu32Se7 cluster. Furthermore, the cluster exhibits excellent catalytic performance in the hydroboration reaction of alkynes, producing a range of vinylboron compounds with adjustable structures and functions. Importantly, the cluster undergoes no structural or nuclearity changes during the reaction, as confirmed by extended X‐ray absorption fine structure and X‐ray photoelectron spectroscopy studies. This study not only presents a molecular cluster model highlighting the effectiveness of selenide dopants in fabricating new copper nanostructures but also paves the way for utilizing stable copper nanoclusters in diverse and exciting areas beyond catalysis.

Looking into the future of hybrid glasses.

Glasses are typically formed by melt-quenching, that is, cooling of a liquid on a timescale fast enough to avoid ordering to a crystalline state, and formerly thought to comprise three categories: inorganic (non-metallic), organic and metallic. Their impact is huge, providing safe containers, allowing comfortable and bright living spaces and even underlying the foundations of modern telecommunication. This impact is tempered by the inability to chemically design glasses with precise, well-defined and tunable structures: the literal quest for order in disorder. However, metal-organic or hybrid glasses are now considered to belong to a fourth category of glass chemistry. They have recently been demonstrated upon melt-quenching of coordination polymer, metal-organic framework and hybrid perovskite framework solids. In this Review, we discuss hybrid glasses through the lens of both crystalline metal-organic framework and glass chemistry, physics and engineering, to provide a vision for the future of this class of materials.

Cluster-Cation Pairs Mediated Assembly of Subnanometer Polyoxometalates Superstructures.

Superstructures assembled by subnanometer polyoxometalate (POM) clusters are interesting for their attractive structures and excellent properties. However, the complex interactions between clusters and cations make it challenging to control the assembly of POM clusters at the subnanometer scale. Here, 20 cluster-assembled superstructures built by two types of MP2W17O61 (M = La-Lu) clusters are successfully synthesized. The precise structures and configurations of the subnanostructures, including nanowires, tetragonal nanosheets, and rectangular nanosheets, are characterized and presented. Molecular dynamics (MD) simulations reveal that the difference in interactions of POM clusters and cations leads to the formation of distinct superstructures. Two mechanisms of superstructure formation are proposed. Furthermore, the EuP2W17 nanosheet behaves with a high Faradaic efficiency of 90.2% and selectivity of 87.3% for glycolic acid in the electrocatalytic ethylene glycol oxidation reaction, which is much higher than that of isolated cluster components. This work connects the cluster topologies and cluster-cation pairs to the superstructures of cluster assemblies, providing general guidelines for the supramolecular self-assembly of POM clusters.

Microstructure formation mechanisms and property regulation methods during ceramic additive manufacturing

Anisotropic surface lamellar defects, dimensional shrinkage, and bending strength are important scientific issues that constrain vat photopolymerization additive manufacturing of biological, electronic, and core ceramics with high precision and complex structures. Through the single-factor experiment of photoinitiator concentration, average particle size, volume fraction, and refractive index constant in ceramic-resin slurry, this work studies the photopolymerization characteristics and profile curves, surface lamellar defects, and crosslinking density, verifies the reliability of the photopolymerization profile equations affected by the slurry composition, and acquires the anisotropic property formation mechanisms and control methods. The single-point scanning photopolymerization profile shape is parabolic, resulting in x-, y-, and z-direction lamellar defects before and after sintering (1550 °C), with no obvious weakening. After the quantitative description of the lamellar defects, the average surface roughnesses before and after sintering of the green body are 6.82 and 4.92 μm, respectively. Additionally, the laser energy attenuation along the penetration direction induces a gradient distribution of crosslinking density in the photopolymerization profile region. The crosslinking density gradient distribution of the decay from the slurry surface toward the depth direction is influenced by the slurry component concentration, leading to a gradient of cured powder concentration, which induces anisotropic behaviors. Through the crosslinking density controlling, the average bending strength in x(y) and z directions is increased by 63.19 % (46 %), the difference in anisotropic strength is reduced by 22.55 %, and the dimensional shrinkage difference of x and z directions is reduced by 48.32 %. This provides a theoretical and experimental research basis for ceramic vat photopolymerization with high dimensional accuracy, excellent performance, and morphology control.

Deciphering stratified structure and microbiota assembly of biofilms from a pyrite-based biofilter driven by mixotrophic denitrification

The precise structure and assembly process of pyrite-based biofilms remain poorly understood. The polysaccharides (PN), proteins (PS), and extracellular DNA were enriched in the soluble extracellular polymeric substance (EPS), loosely bound EPS, and tightly bound EPS, respectively, indicating a significant stratified structure of biofilms. The tryptophan facilitated mixotrophic metabolic processes. Both dominant (>1%) and rare species (<0.01 %) harbored core bacteria, including sulfur autotrophic bacteria, sulfate-reducing bacteria, and heterotrophic bacteria. Furthermore, partial least-squares path modeling quantified the contributions of total phosphorus (TP) (λ = 0.32), dissolved organic matter (DOC) (λ = 0.29), and NH4+–N (λ = 0.26) to variations in the microbial community. Nonmetric multidimensional scaling analysis revealed three distinct stages in biofilm development: colonization (0–36 d), succession (36–149 d), and maturation/old (149–215 d). Furthermore, neutral community model indicated that stochastic processes drove the colonization and maturation/old stages, while deterministic processes dominated the succession stage. This study offered valuable insights into the regulation of pyrite-based engineered ecosystems.

TCRcost: a deep learning model utilizing TCR 3D structure for enhanced of TCR-peptide binding.

Predicting TCR-peptide binding is a complex and significant computational problem in systems immunology. During the past decade, a series of computational methods have been developed for better predicting TCR-peptide binding from amino acid sequences. However, the performance of sequence-based methods appears to have hit a bottleneck. Considering the 3D structures of TCR-peptide complexes, which provide much more information, could potentially lead to better prediction outcomes. In this study, we developed TCRcost, a deep learning method, to predict TCR-peptide binding by incorporating 3D structures. TCRcost overcomes two significant challenges: acquiring a sufficient number of high-quality TCR-peptide structures and effectively extracting information from these structures for binding prediction. TCRcost corrects TCR 3D structures generated by protein structure tools, significantly extending the available datasets. The main and side chains of a TCR structure are separately corrected using a long short-term memory (LSTM) model. This approach prevents interference between the chains and accurately extracts interactions among both adjacent and global atoms. A 3D convolutional neural network (CNN) is designed to extract the atomic features relevant to TCR-peptide binding. The spatial features extracted by the 3DCNN are then processed through a fully connected layer to estimate the probability of TCR-peptide binding. Test results demonstrated that predicting TCR-peptide binding from 3D TCR structures is both efficient and highly accurate with an average accuracy of 0.974 on precise structures. Furthermore, the average accuracy on corrected structures was 0.762, significantly higher than the average accuracy of 0.375 on uncorrected original structures. Additionally, the average root mean square distance (RMSD) to precise structures was significantly reduced from 12.753Å for predicted structures to 8.785Å for corrected structures. Thus, utilizing structural information of TCR-peptide complexes is a promising approach to improve the accuracy of binding predictions.

Investigation of the failure mechanisms of photocurable resins under explosive shock loads

Resin components produced by photocuring technology and 3D printing are commonly utilized as seals across various media owing to their flexible molding, precise structure, and excellent watertightness. Under certain specific conditions, it is necessary to detach the photocurable resin seals from the main body using explosive cord blasting. However, the mechanical performance of photocurable resins under explosive shock loads remains underexplored. This study aimed to explore the mechanisms underlying the destruction of photocurable resins by explosive cords in different environments. We conducted explosive shock experiments on photocurable resin specimens both in air and underwater and employed explicit dynamics software to simulate the damage process of the resin material. The experiments showed that a 10 mm thick specimen in air reached a critical fracture state under the equivalent explosive shock of the explosive cord, leading to adjustments in the constitutive parameters of the photocurable resin model in the simulations. In addition, the JH-2 strength and failure model was applied in AUTODYN explicit dynamics software to characterize the mechanical properties of the resin materials. The fluid–structure interaction method was utilized for modeling and simulating the shock process on photocurable specimens in air and water, clarifying the role of groove shape in the fracture state of the specimens and the failure mechanisms of the photocurable resin materials under explosive shock.

Advanced spectroscopic methods for probing in-gap defect states in amorphous SiNx for charge trap memory applications

Silicon nitride (SiNx) serves as the charge trap layer in current 3D NAND flash memory devices. The precise formation mechanism and electronic structure of localized defect trap states in SiNx remain elusive. Here, we present a refined experimental methodology to elucidate the in-gap defect states and the band gaps in amorphous SiNx thin films. Our approach integrates high-resolution reflection electron energy loss spectroscopy (REELS) and spectroscopic ellipsometry (SE) for comprehensive analysis. By systematical analysis, we aim to provide a robust method for determining in-gap electronic states in SiNx. We investigated two different SiNx films prepared by plasma-enhanced chemical vapor deposition and sputtering. Our analysis revealed several distinct in-gap states and determined band gap energies. This approach not only provide advanced spectroscopic methods to characterize the defect electronic states in SiNx, but also applicable to other large band gap semiconductors or dielectrics to predict device-level characteristics for future devices.

Anchoring Frustrated Lewis Pair Active Sites on Copper Nanoclusters for Regioselective Hydrogenation.

In recent years, the concept of Frustrated Lewis Pairs (FLPs), which consist of a combination of Lewis acid (LA) and Lewis base (LB) active sites arranged in a suitable geometric configuration, has been widely utilized in homogeneous catalytic reactions. This concept has also been extended to solid supports such as zeolites, metal oxide surfaces, and metal/covalent organic frameworks, resulting in a diverse range of heterogeneous FLP catalysts that have demonstrated notable efficiency and recyclability in activating small molecules. This study presents the successful immobilization of FLP active sites onto the surface of ligand-stabilized copper nanoclusters with atomic precision, leading to the development of copper nanocluster FLP catalysts characterized by high reactivity, stability, and selectivity. Specifically, thiol ligands containing 2-methoxyl groups were strategically designed to stabilize the surface of [Cu34S7(RS)18(PPh3)4]2+ (where RSH = 2-methoxybenzenethiol), facilitating the formation of FLPs between the surface copper atoms (LA) and ligand oxygen atoms (LB). Experimental and theoretical investigations have demonstrated that these FLPs on the cluster surface can efficiently activate H2 through a heterolytic pathway, resulting in superior catalytic performance in the hydrogenation of alkenes under mild conditions. Notably, the intricate yet precise surface coordination structures of the cluster, reminiscent of enzyme catalysts, enable the hydrogenation process to proceed with nearly 100% selectivity. This research offers valuable insights into the design of FLP catalysts with enhanced activity and selectivity by leveraging surface/interface coordination chemistry of ligand-stabilized atomically precise metal nanoclusters.

Direct ink writing 3D printed graphene oxide nanocomposite aerogel for intelligent fire-warning and exceptional fire-shielding

Fabricating intelligent fire-warning sensors with controllable 3D structures and shapes by advanced manufacturing technology is a formidable challenge but remains the critical factor in broadening fire prevention and protection. Herein, the novel fire-warning aerogel with a high-fidelity 3D porous structure and diversiform geometrical features based on graphene oxide (GO), cellulose nanofiber (CNF) and ammonium polyphosphate (APP) was fabricated via direct ink writing (DIW) 3D printing combined with freeze-drying technology. Benefiting from the hydrogen bonding multi-interactions between the molecules as well as the ideal rheological properties, the ink containing 20 wt% of CNF (GA-CNF-20) had a dynamic yield stress of 620 Pa. As a result, the corresponding aerogel had a significantly improved elasticity modulus of 153 kPa and a compressive stress of 400 kPa at a deformation of 39.7 %. Meanwhile, GA-CNF-20 displayed an ultrafast fire-warning trigger time (1.32 s) and a long-term response time (170 s) because of the thermal reduction property of GO together with the in-situ phosphorus doping reaction of APP under fire. Besides, the GA-CNF-20 also exhibited a strong heat-insulating capability, high char-forming property, self-extinguishing performance as well as structure integrity in the burning test. The relevant improvement mechanisms were attributed to the non-flammable gas diluting effect, intumescent char layer barrier effect and fire blowing-out effect in both gas and condensed phases. Such self-supporting printed aerogel can potentially be used as a fire-warning sensor for designated systems with specific precision structure in multi-domains of electrical and traffic engineering.

Precise Synthesis of Dual-Single-Atom Electrocatalysts through Pre-Coordination-Directed in Situ Confinement for CO2 Reduction.

Dual-single-atom catalysts (DSACs) are the next paradigm shift in single-atom catalysts because of the enhanced performance brought about by the synergistic effects between adjacent bimetallic pairs. However, there are few methods for synthesizing DSACs with precise bimetallic structures. Herein, a pre-coordination strategy is proposed to precisely synthesize a library of DSACs. This strategy ensures the selective and effective coordination of two metals via phthalocyanines with specific coordination sites, such as -F- and -OH-. Subsequently, in situ confinement inhibits the migration of metal pairs during high-temperature pyrolysis, and obtains the DSACs with precisely constructed metal pairs. Despite changing synthetic parameters, including transition metal centers, metal pairs, and spatial geometry, the products exhibit similar atomic metal pairs dispersion properties, demonstrating the universality of the strategy. The pre-coordination strategy synthesized DSACs shows significant CO2 reduction reaction performance in both flow-cell and practical rechargeable Zn-CO2 batteries. This work not only provides new insights into the precise synthesis of DSACs, but also offers guidelines for the accelerated discovery of efficient catalysts.

Euler Force-Driven Siphon Valve Control for Precise Sequential Release in Centrifugal Microfluidic Chips

Controlling the fluids in centrifugal microfluidic chips for precise sequential release is critical for multi-step reactions and immunoassays. Currently, the traditional methods of liquid sequential release mainly rely on various types of microvalves, which face the problems of complex operation and high costs. Here, this work presents a method for driving liquid release using the Euler force. Under continuous acceleration and deceleration, the centrifugal and Euler forces can transfer the liquid from the sample chamber to the collection chamber. The liquid sequential release mechanism based on the Euler force was analyzed, which showed that the angular acceleration is key to the liquid release. Then, the geometrical parameters affecting the angular acceleration of complete release were investigated and simulated. Finally, based on the relationship between the geometrical parameters of the connecting channels and the angular acceleration of complete release, a simple and precise sequential release structure was designed, which allowed for a sequential and stable transfer of the liquid into the reaction chamber. The results showed that the proposed method is capable of transferring liquid, and its simple structure, low manufacturing cost, and ease of operation enable precise sequential liquid release in centrifugal microfluidic platforms.

Regulating Manganese-Site Electronic Structure via Reconstituting Nitrogen Coordination for Efficient Non-Oxygen-Dependent Sonocatalytic Therapy against Orthotopic Breast Cancer.

Sonocatalytic therapy (SCT) has emerged as a promising noninvasive modality for tumor treatment but is hindered by the insufficient generation of ultrasound-induced reactive oxygen species (ROS) and the hypoxic tumor microenvironments. Herein, we fabricated a carbon nanoframe-confined N-coordinated manganese single-atom sonocatalyst with a five-coordinated structure (MnN5 SA/CNF) using a phthalocyanine-mediated pyrolysis strategy. The precise coordination structure was identified by synchrotron X-ray absorption fine structure analyses. The MnN5 SA/CNF exhibits superior and nonoxygen-dependent sonocatalytic activity owing to the optimized coordination structure and cavitation effect enhanced by defects. Additionally, density functional theory studies reveal that the five-coordination structure downshifts the d-band center of Mn from -0.547 to -0.829 eV and enhances the desorption capacity for oxygen-containing intermediates, thus accelerating the catalytic process. Finally, the as-synthesized MnN5 SA/CNF demonstrates a significantly enhanced antitumor effect through mitochondrial apoptosis in an orthotopic breast cancer mouse model. This work explores the potential of SAzymes-supported biomedical interventions by leveraging enzymatic activity with sonocatalytic properties.

A fast and adaptive detection framework for genome-wide chromatin loop mapping from Hi-C data.

Chromatin loop identification plays an important role in molecular biology and 3D genomics research, as it constitutes a fundamental process in transcription and gene regulation. Such precise chromatin structures can be identified across genome-wide interaction matrices via Hi-C data analysis, which is essential for unraveling the intricacies of transcriptional regulation. Given the increasing number of genome-wide contact maps, derived from both in situ Hi-C and single-cell Hi-C experiments, there is a pressing need for efficient and resilient algorithms capable of processing data from diverse experiments rapidly and adaptively. Here, we propose YOLOOP, a novel detection-based framework that is different from the conventional paradigm. YOLOOP stands out for its speed, surpassing the performance of previous state-of-the-art (SOTA) chromatin loop detection methods. It achieves a 30-fold acceleration compared with classification-based methods, up to 20-fold acceleration compared with the SOTA kernel-based framework, and a fivefold acceleration compared with statistical algorithms. Furthermore, the proposed framework is capable of generalizing across various cell types, multiresolution Hi-C maps, and diverse experimental protocols. Compared with the existing paradigms, YOLOOP shows up to a 10% increase in recall and a 15% increase in F1-score, particularly noteworthy in the GM12878 cell line. YOLOOP also offers fast adaptability with straightforward fine-tuning, making it readily applicable to extremely sparse single-cell Hi-C contact maps. It maintains its exceptional speed, completing genome-wide detection at a 10 kb resolution for a single-cell contact map within 1 min and for a 900-cell-superimposed contact map within 3 min, enabling fast analysis of large-scale single-cell data.

Composite Track-Etched Membranes: Synthesis and Multifaced Applications.

Composite track-etched membranes (CTeMs) emerged as a versatile and high-performance class of materials, combining the precise pore structures of traditional track-etched membranes (TeMs) with the enhanced functionalities of integrated nanomaterials. This review provides a comprehensive overview of the synthesis, functionalization, and applications of CTeMs. By incorporating functional phases such as metal nanoparticles and conductive nanostructures, CTeMs exhibit improved performance in various domains. In environmental remediation, CTeMs effectively capture and decompose pollutants, offering both separation and detoxification. In sensor technology, they have the potential to provide high sensitivity and selectivity, essential for accurate detection in medical and environmental applications. For energy storage, CTeMs may be promising in enhancing ion transport, flexibility, and mechanical stability, addressing key issues in battery and supercapacitor performance. Biomedical applications may benefit from the versality of CTeMs, potentially supporting advanced drug delivery systems and tissue engineering scaffolds. Despite their numerous advantages, challenges remain in the fabrication and scalability of CTeMs, requiring sophisticated techniques and meticulous optimization. Future research directions include the development of cost-effective production methods and the exploration of new materials to further enhance the capabilities of CTeMs. This review underscores the transformative potential of CTeMs across various applications and highlights the need for continued innovation to fully realize their benefits.

Evaluation of antibacterial activity on nanoline-array surfaces with different spacing

Extensive research has been conducted on anti-biofouling or antibacterial surfaces, with nanostructured surfaces that mimic cicada and dragonfly wings emerging as promising candidates for mechano-bactericidal applications. These biomimetic nanostructured surfaces are capable of exerting a bactericidal effect by directly damaging the membranes of bacteria attached to nanostructures. Although research on bactericidal effect using various nanostructures have been conducted, no specific studies have yet reported on the antibacterial efficiency of the surface having nanoline array, especially regarding the spacing between nanolines. This study details the fabrication of nanoline array via ultraviolet (UV) molding with polyurethane acrylate (PUA), noted for its UV sensitivity and rapid curing, enabling the fabrication of precise and scalable nanoscale structures. Investigation into the nanoline array’s antibacterial effects against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) reveals that nanoline spacing critically influences bacterial adherence and viability, with specific spacings enhancing antibacterial properties. Scanning electron microscopy (SEM) and confocal microscopy analyses show that surface topography significantly affects bacterial behavior, with specific spacings leading to varied bacterial responses, including membrane damage and altered attachment patterns. The study highlights the potential of nanoline array in fabricating surfaces with tailored antibacterial properties, emphasizing the importance of nanoscale design in influencing bacterial interaction and viability. We also confirm the relative mechanical rigidity of the nanoline array, which exhibits antibacterial effects, through both experimental observations and numerical analysis. This indicates our proposed nanoline-array surface could have potential future applications in mechanical anti-bacterial functions that require such structural robustness.

Acetylcholine and butyrylcholine esterase inhibitory potential of newly synthesized halogenated compounds: In vitro, in silico and MD simulation

Schiff bases have numerous applications especially in the medicinal chemistry. Keeping in view their importance, two new compounds; (E)-2-(((4‑bromo-2-(trifluoromethyl) phenyl)imino)methyl)-4-nitrophenol (1) and (E)-3-((4‑bromo-2-(trifluoromethyl)phenylimino) methyl)pyridin-2-amine (2) have been synthesized. These Schiff bases were characterized with modern spectral tools while precise structures were confirmed through XRD which revealed that compound 1 was monoclinic and compound 2 was orthorhombic. The synthesized compounds were further evaluated theoretically by applying density functional theory approach. Regression coefficient (R2) was utilized to compare the different parameters between DFT and XRD data. Hirshfeld surface study was used to find out the different interactions between the atoms presented in the crystalline molecules. Online free tool was used against AChE and BChE for accomplishment of the molecular modeling study. The molecular dynamics simulation study was also conducted to check the binding mechanism of the most active compound on AChE. On the basis of the docking score and MD simulation, compound 1 depicted more inhibition potential. The in-vitro studies further confirmed that synthesized Schiff bases have potential to cure the Alzheimer disease by inhibiting enzymes related to this disease.