Excellent Stability Research Articles

Metal‐Phthalocyanine‐Based Two‐Dimensional Conjugated Metal‐Organic Frameworks for Electrochemical Glycerol Oxidation Reaction

Electrochemical glycerol oxidation reaction (GOR) is a promising candidate to couple with cathodic reaction, like hydrogen evolution reaction, to produce high‐value product with less energy consumption. Two‐dimensional conjugated metal‐organic frameworks (2D c‐MOFs), comprising square‐planar metal‐coordination motifs (e.g., MO4, M(NH)4, MS4), are notable for their programable active sites, intrinsic charge transport, and excellent stability, making them promising catalyst candidates for GOR. Here, we introduce a novel class of 2D c‐MOFs electrocatalysts, M2[NiPcS8] (M=Co/Ni/Cu), which are synthesized via coordination of octathiolphthalocyaninato nickel (NiPc(SH)8) with various metal centers. Due to a fast kinetic and high activity of CoS4 sites for GOR, the electrocatalytic tests demonstrate that Co2[NiPcS8] supported on carbon paper displays a low GOR potential of 1.35 V vs. RHE at 10 mA cm‐2, significantly reducing the overall water‐electrolysis‐voltage reduction by 0.27 V from oxygen evolution reaction to GOR, thereby outperforming Ni2[NiPcS8] and Cu2[NiPcS8]. Additionally, we have determined that the GOR activity of CoX4 linkage sites varies with different heteroatoms, following an experimentally and theoretically confirmed activity order of CoS4>CoO4>Co(NH)4. The GOR performance of Co2[NiPcS8] not only demonstrate superior performance among non‐noble metal complex, but also provides critical insights on designing high‐performance MOF electrocatalysts upon optimizing the electronic environment of active sites.

Metal‐Phthalocyanine‐Based Two‐Dimensional Conjugated Metal‐Organic Frameworks for Electrochemical Glycerol Oxidation Reaction

Electrochemical glycerol oxidation reaction (GOR) is a promising candidate to couple with cathodic reaction, like hydrogen evolution reaction, to produce high‐value product with less energy consumption. Two‐dimensional conjugated metal‐organic frameworks (2D c‐MOFs), comprising square‐planar metal‐coordination motifs (e.g., MO4, M(NH)4, MS4), are notable for their programable active sites, intrinsic charge transport, and excellent stability, making them promising catalyst candidates for GOR. Here, we introduce a novel class of 2D c‐MOFs electrocatalysts, M2[NiPcS8] (M=Co/Ni/Cu), which are synthesized via coordination of octathiolphthalocyaninato nickel (NiPc(SH)8) with various metal centers. Due to a fast kinetic and high activity of CoS4 sites for GOR, the electrocatalytic tests demonstrate that Co2[NiPcS8] supported on carbon paper displays a low GOR potential of 1.35 V vs. RHE at 10 mA cm‐2, significantly reducing the overall water‐electrolysis‐voltage reduction by 0.27 V from oxygen evolution reaction to GOR, thereby outperforming Ni2[NiPcS8] and Cu2[NiPcS8]. Additionally, we have determined that the GOR activity of CoX4 linkage sites varies with different heteroatoms, following an experimentally and theoretically confirmed activity order of CoS4>CoO4>Co(NH)4. The GOR performance of Co2[NiPcS8] not only demonstrate superior performance among non‐noble metal complex, but also provides critical insights on designing high‐performance MOF electrocatalysts upon optimizing the electronic environment of active sites.

Towards precision medicine: design considerations for nanozymes in tumor treatment.

Since the discovery of Fe3O4 nanoparticles with enzyme-like activity in 2007, nanozymes have emerged as a promising class of catalysts, offering advantages such as high catalytic efficiency, low cost, mild reaction conditions, and excellent stability. These properties make nanozymes highly suitable for large-scale production. In recent years, the convergence of nanomedicine and nanocatalysis has highlighted the potential of nanozymes in diagnostic and therapeutic applications, particularly in tumor therapy. Despite these advancements, the clinical translation of nanozymes remains hindered by the lack of designs tailored to specific tumor characteristics, limiting their effectiveness in targeted therapy. This review addresses the mechanisms by which nanozymes induce cell death in various tumor types and emphasizes the key design considerations needed to enhance their therapeutic potential. By identifying the challenges and opportunities in the field, this study aims to provide a foundation for future nanozyme development, ultimately contributing to more precise and effective cancer treatments.

A High‐Efficiency System for Long‐Term Salinity‐Gradient Energy Harvesting and Simultaneous Solar Steam Generation

AbstractThe vast energy stored in the ocean, which receives an average solar power of ≈60 000 TW per year, surpasses human energy consumption by three orders of magnitude. Harnessing even a small fraction of it holds great promise in addressing global energy and water crises. Here, an integrated device that achieves unprecedented power density up to 1.1 W m−2 with excellent stability through a salinity concentration gradient induced by solar evaporation, while simultaneously producing clean water at a rate of 1.25 kg m−2 h−1 under one sun irradiation is presented. The remarkable electricity generation capability stems from the unique interlayer structure of polyaniline‐graphene oxide‐MnO2 (PANI@GO/MnO2) electrodes, enabling the recovery of electrochemical potentials from a wide range of ion salinity concentrations within the device and the additional Donnan potential generated by the anion‐exchange membrane. Furthermore, periodic flipping of the device effectively reactivates the electrodes and suppresses salt accumulation, enabling long‐term operation. Notably, a prototype device of 8 × 25 cm2 exhibits a short‐circuit current of 10 mA and an open‐circuit voltage of 10.2 V, as well as a clean water production rate of 24.8 g per hour. These findings shed light on the reliable technology for power and freshwater supply in marine environments.

Triphenylamine-Based Y-Shaped Self-Assembled Monolayers for Efficient Tin Perovskite Solar Cells.

Triphenylamine-based Y-shaped organic sensitizers, specifically TPA-MN (1), TPA-CA (2), TPAT-MN (3), and TPAT-CA (4), are synthesized and utilized as p-type self-assembled monolayers (SAMs) for tin-based perovskite solar cells (TPSCs). These SAMs are developed using low-cost starting materials, primarily from triphenylamine (TPA) components. An extensive analysis is conducted to examine the crystalline, morphological, thermal, optical, electrochemical, and optoelectronic characteristics of SAMs 1-4, and the results are compared. A two-step method is employed to successfully develop tin perovskite layers on all four SAM surfaces. The resulting devices demonstrates PCE in the following order: TPAT-CA (8.1%) > TPAT-MN (6.1%) > TPA-MN (5.0%) > TPA-CA (4.2%). The TPAT-CA molecule, which contains a thiophene spacer, performed better than the other three SAMs in terms of rapid hole extraction rate, high hole mobility, and retarded charge recombination. Consequently, SAM TPAT-CA exhibited the highest device performance with excellent stability over time, retaining ≈90% from the beginning values after storage for 3000 h. The innovative Y-shaped SAMs describe in this study, characterized by their simple and efficient design, have the potential to contribute significantly to the advancement of perovskite photovoltaics, particularly in the development of cost-effective TPSC technology.

Metal Organic Framework‐Derived Anionic P‐Substitution toward CoNiSe‐P with Excellent Electrochemical Stability for Supercapacitor

AbstractThe regulation of nanostructures and composition can significantly enhance the electrochemical activity and accelerate electrochemical reaction kinetics of electrode material. Herein, metal organic framework(MOF) is used as self‐sacrificing templates to prepare CoNiSe‐P by hydrothermal with following selenylation and phosphorization treatment. Due to the hollow porous structure, rich electrochemical active sites and elements synergistic influence, the obtained CoNiSe‐P electrode shows a high capacity of 838 C g−1, which is much higher than CoNiSe (322 C g−1) and CoNiP (616 C g−1). Furthermore, CoNiSe‐P electrode shows excellent rate characteristic (685 C g−1 at 20 A g−1) and ultrahigh electrochemical stability with capacity retention of 99.6% after 10 000 cycles. More importantly, an asymmetric supercapacitor is assembled with CoNiSe‐P as the positive electrode and nitrogen‐doped porous carbon as the negative electrode delivers an energy density of 42.4 Wh kg−1 at 266.6 W kg−1 and maintains a specific capacitance of 96.8% after 10 000 cycles. Significantly, the asymmetric supercapacitor shows a high energy density up to 21.3 Wh kg−1 at a very high power density of 21.3 kW kg−1, higher than those of previously reported asymmetric supercapacitors.

Enhanced Stability and Brightness through Co-Substitution: Promoting Plant Growth with Green-Excited Deep Red Phosphor Ca1-zSrzLi1-xMg2xAl3-xN4:yEu2.

The research utilized a strategy of chemical unit co-substitution, successfully developing a novel blue-green to green excited, deep red-emitting phosphor, Ca1-zSrzLi1-xMg2xAl3-xN4:yEu2+ (CLA-2xM-zS:yEu, 0≤x≤0.8, 0.003≤y≤0.01, 0≤z≤1), through the replacement of [Li-Al]4+ by [Mg-Mg]4+. This phosphor uniquely converts unusable green light to growth-enhancing deep red, optimizing it for outdoor agriculture. Doping with Sr creates traps, causing a redshift in emission peaks, as confirmed by 7Li nuclear magnetic resonance (NMR) spectra, indicating Li presence and lattice changes. Ca0.2Sr0.8Li0.5MgAl2.5N4:0.005Eu2+ (CLAM-0.8S) phosphor maintained high luminescence intensity under extreme conditions of 85°C/85% RH, demonstrating excellent photoluminescence performance and chemical stability, compared with conventional SrLi0.5MgAl2.5N4:0.005Eu2+ (SLMA) and SrLiAl3N4:0.005Eu2+(SLA). Experimental results surprised that the unique Ca0.2Sr0.8Li0.8Mg0.4Al2.8N4:0.005Eu2+ (CLA-0.4M-0.8S) prepared light-converting film, which is mainly excited by green light, demonstrated a 20% increase in optical density of Chlorella compared to the PP film and a remarkable 97.5% increase compared to the control group without any film. These findings suggest that this film has significant potential for applications in outdoor agriculture and other fields.

Superior Conductive, Large Diameter CNT Composite Yarn of Insulative Polymer: Inferences of a Unidirectional Compression‐Stretching Technique

ABSTRACTLarge diameter yet highly conductive Carbon Nanotube (CNT) yarn could have prospective control on high‐tech application field spanning from electronic devices to wearable textiles; although the development of such macroscopic CNTs is extremely challenging. Especially, while fabricating CNT composite yarn with polymer, insulative nature of polymeric materials inherently propagates poor electrical conductivity to CNT yarn. To address this, we have proposed an exciting approach to fabricate large dimension, highly conductive yet flexible CNT‐Thermoplastic Polyurethane (TPU) composite yarn through unidirectional compression‐stretching process. Our technique allowed TPU molecules to be well dispersed into inner and inter‐CNT bundles facilitating well flexibility while the simultaneous functions of pressure and tension allowed more closely packed CNTs network within densified CNT yarn reducing the inherent voids and contact resistance. The consequent yarn possessed high conductivity of 1613 S/cm, attractive mechanical performance (tensile strength 1.3 GPa, Young's modulus 12 GPa, toughness 100.75 MJ/m3), exceptional anti‐abrasive ability (up to 46,350 cycles) endowing its multidirectional adaptability for smart textiles. Moreover, the desirable E‐heating performance together with excellent electrical stability allows successful exploitation of the prepared CNT yarn as stretchable heater. Such amazing integrated characteristics may allow the resultant yarn to replace traditional carbon fiber in various high‐tech arena as well.

A Universal Interfacial Reconstruction Strategy Based on Converting Residual Alkali for Sodium Layered Oxide Cathodes: Marvelous Air Stability, Reversible Anion Redox, and Practical Full Cell.

Mn-based layered oxide cathodes have attracted widespread attention due to high capacity and low cost, however, poor air stability, irreversible phase transitions, and slow kinetics inhibit their practical application. Here, we propose a universal interfacial reconstruction strategy based on converting residual alkali to tunnel phase Na0.44MnO2 for addressing the above mentioned issue simultaneously, using O3 NaNi0.4Fe0.2Mn0.4O2@2 mol % Na0.44MnO2 (NaNFM@NMO) as the prototype material. The optimized material exhibits an initial capacity and energy density comparable with lithium-ion batteries. The reversible anionic redox behavior and charge compensation mechanism of NaNFM@NMO were analyzed and verified by soft X-ray absorption spectrum and in situ X-ray absorption spectrum. Due to the intrinsic stability of the tunnel structure, excellent air stability and highly reversible structure evolution of the NaNFM@NMO cathode material are achieved, which are confirmed by contact angle test, rigorous aging test, and in situ X-ray diffraction. More importantly, the NaNFM@NMO cathode demonstrates a great match with the nonpresodiated hard carbon anode and shows excellent electrochemical performance of the full cell. Additionally, such a strategy could be also applied to modify P2-type cathodes, showing superior universality and good prospects in industrialized production. Overall, the proposed strategy could improve air stability while remaining interfacial and bulk stable simultaneously and will open up a whole new field for the optimization of other electrode materials.

Easy-to-Engineer Flexible Nanoelectrode Sensor from an Inexpensive Overhead Projector Sheet for Sweat Neuropeptide-Y Detection.

In this paper, we report an inexpensive and easy-to-engineer flexible nanobiosensor electrode platform by exploring a nonconductive overhead projector (OHP) sheet for sweat Neuropeptide-Y (NPY) detection, a potential biomarker for stress, cardiovascular regulation, appetite, etc. We converted a nonconductive OHP sheet into a conductive nanobiosensor electrode platform with a hybrid polymerization method, which consists of interfacial polymerization of pyrrole and a template-free electropolymerization technique to decorate the electrode platform with poly(EDOT-COOH-co-EDOT-EG3) nanotubes. The selection of poly(EDOT-COOH) features an easy conjugation of NPY antibody (NPY-Ab) through EDC/Sulfo-NHS coupling chemistry, while poly(EDOT-EG3) is best known to reduce nonspecific binding of biomolecules. The antibody conjugation on the polymer surface was characterized by a quartz crystal microbalance, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and chronoamperometry techniques. The OHP nanosensor platform exhibited the successful detection of NPY analyte through a chronoamperometry method in phosphate-buffered saline with a wide range of concentrations from 1 pg/mL to 1 μg/mL with a limit of detection of 0.68 pg/mL having good linearity (R2 = 0.9841). The sensor platform exhibited excellent stability, reproducibility, repeatability, and a shelf-life of 13 days. Furthermore, the sensor showed superior selectivity to a 100 pg/mL NPY analyte among other interfering compounds such as tumor necrosis factor α, cortisol, and Interleukin-6. The clinical practicality of the sensor was confirmed through the detection of 100 pg/mL NPY spiked artificial perspiration, highlighting the possibility of integrating the sensor platform to wearable healthcare applications.

Grid-Like Structured Sb@DNC Anode by Self-Sacrificial Etching for Fast and Durable Sodium Storage.

Alloying-type materials are promising anodes for sodium storage due to high specific capacities and appropriate redox potentials, but their practical application is impeded by rapid capacity decay from volume change during sodium ion insertion/extraction. Hence, a dual-type N-doped carbon-confined antimony (Sb) nanoparticle (Sb@DNC, where DNC contains an outer N-doped carbon armor and an inner N-doped grid-like carbon skeleton) anode material is fabricated via a self-sacrificial etching strategy to address this challenge. Specifically, the dual-type N-doped carbon matrix can prevent the agglomeration and precipitation of Sb particles, increase a large number of reactive active sites, alleviate severe volume expansion/contraction, and construct a highly interconnected electron/ion transport network. Benefiting from the exquisite structure, the Sb@DNC electrode exhibits excellent cycling stability (2400 cycles at 1.0 A g-1) and astonishing high-rate performance (331.0 mAh g-1 at 10.0 A g-1). Additionally, the state-of-the-art in/ex situ technologies reveals the sodium storage mechanism of the "battery-capacitance dual-mode" and the origin of the ability to withstand continuous volumetric strain for the Sb@DNC electrode. Finally, the derived sodium-ion full cell presents outstanding practical potential. This work emphasizes the great significance of rational structural engineering strategies in the field of alloy-type anode materials for high-performance sodium-ion batteries.

Macrocyclic Chiral Two‐Dimensional Membranes for Enantiomers Separation

AbstractChiral enantiomers, while typically exhibiting similar physical and chemical properties, often have distinct therapeutic effects. The preparation of pure enantiomers is therefore of significant interest in the food, chemical, and pharmaceutical industries, making the separation of enantiomers highly sought after. Membrane separation technology has garnered widespread attention for its environmental friendliness and scalability. Recently, chiral two‐dimensional (2D) membranes have demonstrated superior separation performance due to their ultrathin nature and orderly transmission channels. Macrocyclic chiral 2D membranes, in particular, combine the inherent cavity structure of macrocyclic molecules with the host‐guest interaction capabilities that specifically recognize chiral molecules. Additionally, they benefit from the excellent chemical stability and adjustable interlayer spacing of 2D materials. This combination allows these membranes to achieve high enantioselectivity while improving flux. By optimizing the trade‐off between flux and enantioselectivity, this strategy offers a promising new approach for developing advanced chiral membranes.

Cooperative Use of N-Heterocyclic Carbenes and Thiols on a Silver Surface: A Synergetic Approach to Surface Modification.

Surface modification through the formation of a self-assembled monolayer (SAM) can effectively engineer the physicochemical properties of the surface/material. However, the precise design of multifunctional SAMs at the molecular level is still a major challenge. Here, we jointly use N-heterocyclic carbenes (NHCs) and thiols to form multifunctional hetero-SAM systems that demonstrate excellent chemical stability, electrical conductivity, and, in silico, catalytic activity. This synergistic effect is facilitated by the high surface mobility and electron-rich nature of NHCs, combined with the strong binding strength of thiols. Scanning tunneling microscopy, electrical conductivity, and scanning electron microscope measurements, as well as density functional theory calculations, were employed to explore the synergistic interactions in the supramolecular SAMs. The van der Waals integration of ballbot-type NHCs and thiols enables the SAMs to exhibit both superior surface anticorrosion properties (attributing to the shift in the d-band center) and low surface resistance originating from the band alignment. Moreover, we find that the deposition sequence of flat-lying NHCs and thiols results in SAMs with different configurations, which can further tune the mechanistic pathway in silico in the acetylene hydrogenation process. Our results provide essential molecular insights into the local electronic control of the new SAM/metal interface and the high stability of the emergent multifunctionality (NHC/thiol)-SAMs forming self-assembled lamellae structures in the nanometer regime.

Low-Temperature Fabrication of Stable Black-Phase CsPbI3 Perovskite Flexible Photodetectors Toward Wearable Health Monitoring.

Flexible wearable optoelectronic devices fabricated from organic-inorganic hybrid perovskites significantly accelerate the development of portable energy, biomedicine, and sensing fields, but their poor thermal stability hinders further applications. Conversely, all-inorganic perovskites possess excellent thermal stability, but black-phase all-inorganic perovskite film usually requires high-temperature annealing steps, which increases energy consumption and is not conducive to the fabrication of flexible wearable devices. In this work, an unprecedented low-temperature fabrication of stable black-phase CsPbI3 perovskite films is demonstrated by the in situ hydrolysis reaction of diphenylphosphinic chloride additive. The released diphenyl phosphate and chloride ions during the hydrolysis reaction significantly lower the phase transition temperature and effectively passivate the defects in the perovskite films, yielding high-performance photodetectors with a responsivity of 42.1A W-1 and a detectivity of 1.3 × 1014Jones. Furthermore, high-fidelity image and photoplethysmography sensors are demonstrated based on the fabricated flexible wearable photodetectors. This work provides a new perspective for the low-temperature fabrication of large-area all-inorganic perovskite flexible optoelectronic devices.

High‐performance and flexible thermoelectric generator based on a robust carbon nanotube/BiSbTe foam

AbstractOrganic thermoelectric generators (TEGs) are flexible and lightweight, but they often have high electrical resistance, poor output power, and low mechanical durability, because of which their thermoelectric performance is poor. We used a facile and rapid solvent evaporation process to prepare a robust carbon nanotube/Bi0.45Sb1.55Te3 (CNT/BST) foam with a high thermoelectric figure of merit (zT). The BST sub‐micronparticles effectively create an electrically conductive network within the three‐dimensional porous CNT foam to greatly improve the electrical conductivity and the Seebeck coefficient and reinforce the mechanical strength of the composite against applied stresses. The CNT/BST foam had a zT value of 7.8 × 10−3 at 300 K, which was 5.7 times higher than that of pristine CNT foam. We used the CNT/BST foam to fabricate a flexible TEG with an internal resistance of 12.3 Ω and an output power of 15.7 µW at a temperature difference of 21.8 K. The flexible TEG showed excellent stability and durability even after 10,000 bending cycles. Finally, we demonstrate the shapeability of the CNT/BST foam by fabricating a concave TEG with conformal contact on the surface of a cylindrical glass tube, which suggests its practical applicability as a thermal sensor.

Porphyrin-Camptothecin (CPT) Grafted Polyoxazoline Amphiphiles for Tumor Photodynamic-Chemotherapy Combination Treatment.

Porphyrin-based photosensitizers are extensively utilized in the realm of photodynamic therapy, capitalizing on their advantageous optical, chemical, and electronic properties. Nonetheless, their application is often constrained by their pronounced hydrophobicity. Structures with a high load capacity and excellent biocompatibility are preferred options to circumvent this obstacle. Herein, we constructed a novel porphyrin-camptothecin (CPT) polymer, which is composed of amphiphilic oxazoline segments, and the drug monomers containing disulfide bonds are modified on the hydrophobic chain of polyoxazoline. The polyoxazoline-porphyrin-CPT (OPC) polymer can self-assemble into nanoparticles in the aqueous phase, possesses excellent stability, and generates abundant singlet oxygen (1O2) under laser irradiation. Additionally, the OPC nanoparticles exhibit satisfactory biocompatibility and high light toxicity against 4T1 cells. In the microenvironment of the tumor, drugs were released from the OPC nanoparticles owing to the high concentration of GSH, causing direct damage to the tumor cell, achieving the combination of photo-chemotherapy. The findings of this research indicate that polyoxazoline porphyrin demonstrates adaptability as a nanoplatform for cancer treatment.

Fabrication of superhydrophobic transparent coatings prepared by spraying dual-sized silica particles

Abstract Photovoltaic modules exposed to severe wind and sand conditions over extended periods often accumulate dust, significantly impacting their power generation efficiency. Superhydrophobic self-cleaning coatings present a promising solution to mitigate this issue. In this study, a SiO2/PU coating was applied to glass substrates using a combined sol-gel spraying technique. The sol system comprised a mixture of SiO2 particles with diameters of 20 nm and 200 nm, enabling the construction of a micro-nano structure that enhances surface hydrophobicity. The SiO2/PU coatings prepared with mixed particle sizes demonstrated significant improvements in contact angle, rolling angle, self-cleaning, and antifouling properties compared to those made with a single particle size, achieving a water contact angle of 164.52°. Furthermore, the prepared SiO2/PU coatings possess excellent stability and transmittance. It is anticipated that this superhydrophobic SiO2/PU coating will be a candidate for anti- dust applications in photovoltaic modules.

Unlocking the In Situ Reconstruction of Bi/Bi2O2CO3 Electrocatalyst Toward Efficiently Converting CO2 into Formate

AbstractElectrochemical reducing CO2 into formic acid has been demonstrated to be an economically viable pathway to relieve the greenhouse effect and obtain value‐added chemical feedstocks. Herein, Bi/Bi2O2CO3 is developed via the combination of sulfur‐assisted disassembly and an in situ reconstruction process. Profiting from the enlarged surface area and the generation of the high active heterointerface between metallic Bi and Bi2O2CO3, the as‐obtained Bi/Bi2O2CO3 exhibits high performance toward converting CO2 molecules into formate (HCOO−), attaining the HCOO− Faradaic efficiency (FEHCOO‐) over 97% in the current density range from 200 to 1000 mA cm−2 in both alkaline (1 m KOH) and near neutral (0.5 m KHCO3) electrolytes, along with excellent stability. In situ spectroscopic data unraveled the reconstruction process from Bi2S3/Bi2O2CO3 to Bi/Bi2O2CO3 and corroborated that the conversion of CO2 into formate is through the *OCHO intermediate, deepening the insights into the understanding of the Bi‐based electrocatalyst reconstruction and CO2RR mechanism.

Design, synthesis and biological studies of new isoxazole compounds as potent Hsp90 inhibitors.

Heat shock protein 90 (Hsp90), a molecular chaperone, contributes to the preservation of folding, structure, stability, and function proteins. In this study, novel compounds comprising isoxazole structure were designed, synthesized and their potential ability as Hsp90 inhibitors was validated through docking studies. The active site-based compounds were prepared through a multi-step synthesis process and their chemical structures were characterized employing FT-IR, NMR, and mass spectrometry analysis. Cytotoxic and Hsp90 inhibition activities of synthesized compounds were assessed by MTT assay and ELISA kit, respectively. Based on the obtained results, compound 5 exhibited the highest cytotoxicity (IC50; 14 µM) against cancer cells and reduced Hsp90 expression from 5.54 ng/mL in untreated (normal cells) to 1.56 ng/mL in cancer cells. Moreover, molecular dynamics (MD) simulation results indicated its high affinity to target protein and approved its excellent stability which is essential for exerting an inhibitory effect on cancer cell proliferation.

Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach.

Postprandial hyperglycemia, typical manifestation of Type 2 Diabetes Mellitus (T2DM), is associated with notable global morbidity and mortality. Preventing the advancement of this condition by delaying the rate of glucose absorption through inhibition of α-amylase and α-glucosidase enzymatic activities is of utmost importance. Finding a safe antidiabetic drug is essential since those that are currently on the market have drawbacks like unpleasant side effects. The current study utilized computer-aided drug design (CADD), as a quick and affordable method to find a substitute drug template that can be used to control postprandial hyperglycemia by modulating the activity of α-amylase and α-glucosidase enzymes. The Natural Products Activity and Species database (NPASS) (30,926 compounds) was screened in silico, with a focus on evaluating drug-likeness, toxicity profiles and ability to bind on a target protein. Two molecules NPC204580 (Chrotacumine C) and NPC137813 (1-O-(2-Methoxy-4-Acetylphenyl)-6-O-(E-Cinnamoyl)-Beta-D-Glucopyranoside) were identified as potential dual inhibitors for α-amylase and α-glucosidase with free binding energies of -14.46 kcal/mol and -12.58 kcal/mol for α-amylase, and -8.42 kcal/mol and -8.76 kcal/mol for α-glucosidase, respectively. The molecules showed ionic, H-bonding and hydrophobic interactions with critical amino acid residues of both enzymes. Moreover, 100 ns molecular dynamic simulations showed that both molecules are stable on the receptors' active sites based on root mean square deviation (RMSD), root mean square fluctuation (RMSF), and the Generalized Born surface area (GBSA) energy calculated. The two compounds are thus promising therapeutic agents for T2DM that merit further investigation due to their excellent binding energies, encouraging pharmacokinetics, toxicity profiles, and stability as demonstrated in simulated studies.