NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps.

A series of ammonium-containing fluoroiodates, NH4IO2F2 and (NH4)3(IO2F2)3·H2O, with isolated [IO2F2] units have been fabricated by a fluorine-oxygen substitution strategy from NH4IO3. The two compounds crystallize in the orthorhombic system, but in different space groups, noncentrosymmetric Pca21 for NH4IO2F2 and centrosymmetric Pnma for (NH4)3(IO2F2)3·H2O, and show wide band gaps of 4.53 eV for (NH4IO2F2) and 4.55 eV for ((NH4)3(IO2F2)3·H2O). In addition, NH4IO2F2 exhibits a 1.2 × KDP second harmonic generation response, a short ultraviolet cutoff edge in iodates, and a good crystal growth habit. The crystal of NH4IO2F2 with a size of 11 × 5 × 2 mm3 was obtained by the aqueous solution method. The results enrich the structural diversity of iodate and supply a greater understanding of the design of new functional materials based on the fluoroiodates.

Kinetics-Favorable Ultrathin NiCo-MOF Nanosheets with Boosted Pseudocapacitive Charge Storage for Quasi-Solid-State Hybrid Supercapacitors.

Bimetallic metal-organic frameworks (MOFs) with an ultrathin configuration are compelling materials for developing high-performance energy storage devices on account of their unique structural merits. Herein, a hydrangea-like NiCo-MOF is well prepared using controllable solvothermal and cation-exchange processes, synchronously achieving bimetallic nodes and hierarchical ultrathin architecture. The structural superiority enables NiCo-MOF of expanded electrons' transfer pathways and multitudinous electrolytes' diffusion channels, resulting in a significant enhancement in pseudocapacitive performance. Coupling with the bimetallic nature and constructional advantages, NiCo-MOF shows superior gravimetric capacity (832.6 C g-1 at 1 A g-1) and electrochemical kinetics to those of monometallic Ni-MOF and Co-MOF. Importantly, the quasi-solid-state hybrid supercapacitor (HSC) based on the NiCo-MOF cathode and active carbon (AC) anode delivers a desirable energy density (45.3 Wh kg-1 at 847.8 W kg-1), a favorable power density (7160.0 W kg-1 at 23.3 Wh kg-1), a remarkable cyclability (82.4% capacity retention over 7000 cycles), and a capability of driving miniature electronics, exhibiting its potential in practical applications. This work presents an efficient design strategy to develop kinetics-favorable MOF materials for energy storage.

Design and Fabrication of Hierarchical NiCoP-MOF Heterostructure with Enhanced Pseudocapacitive Properties.

Metal-organic framework (MOF)-derived heterostructures possessing the merits of each component are thought to display the enhanced energy storage performance due to their synergistic effect. Herein, a functional heterostructure (NiCoP-MOF) composed of nickel/cobalt-MOF (NiCo-MOF) and phosphide (NiCoP) is designed and fabricated via the localized phosphorization of unusual lamellar brick-stacked NiCo-MOF assemblies obtained by a hydrothermal method. The experimental and computational analyses reveal that such-fabricated heterostructures possess the modulated electronic structure, abundant active sites, and hybrid crystalline feature, which is kinetically beneficial for fast electron/ion transport to enhance the charge storage capability. Examined as the supercapacitor electrode, the obtained NiCoP-MOF compared to the NiCo-MOF delivers a high capacity of 728 C g-1 (1.82 C cm-2 ) at 1 A g-1 with a high capacity retention of 430 C g-1 (1.08 C cm-2 ) when increasing the current density to 20 A g-1 . Importantly, the assembled solid-state NiCoP-MOF-based hybrid supercapacitor displays superior properties regarding the capacity (226.3 C g-1 ), energy density (50.3 Wh kg-1 ), and durability (≈100% capacity retention over 10 000 cycles). This in situ heterogenization approach sheds light on the electronic structure modulation while maintaining the well-defined porosity and morphology, holding promise for designing MOF-based derivatives for high performance energy storage devices.

Oriented Nanosheet-Assembled CoNi-LDH Cages with Efficient Ion Diffusion for Quasi-Solid-State Hybrid Supercapacitors.

Fast-charged energy-storage technologies have become important nowadays as they are required by many applications, including automobiles. This inspires the exploitation of hybrid supercapacitors (HSCs) with the advantages of fast charge offered by the capacitor characters and high energy density from the property of battery technology. The challenges lay in the construction of advanced materials with high pseudocapacitive activity. Herein, a metal-organic framework derivative is utilized to address the problems. Specifically, polyhedral CoNi layered double hydroxide (CoNi-LDHx) cages assembled in the form of nanosheet arrays are prepared from ZIF-67 using a facile ion-exchange approach. Based on the control over the mass ratio of ZIF-67 to Ni salt, the optimal CoNi-LDH2 is attained. It exhibits ultrahigh capacities ranging from 1031.4 to 667.3 C g-1 under 1-25 A g-1, thanks to rich Faradaic active spots and the accelerated kinetics provided by the synergy between nanosheet arrays and the hollow structure. The CoNi-LDH2-based HSC with the gel electrolyte shares remarkable energy output of 49 Wh kg-1 and approving cyclability with almost no capacity decay after 12 000 cycles. This is an advancement vs many related studies and can arouse tremendous interests of researchers in solving the main problems of energy storage.

Transformation of the B-O Units from Corner-Sharing to Edge-Sharing Linkages in BaMBO4 (M = Ga, Al).

Two barium-containing borates BaMBO4 (M = Al, Ga) were synthesized via the solid-state method under atmospheric pressure. The 3D configurations of BaGaBO4 and BaAlBO4 are comprised of ∞2[Ba4O16]24-/∞2[Ga4O10]8-/[B2O5]4- and ∞3[Ba4O16]24-/∞2[Al4O10]8-/[B4O10]8-, respectively, of which the [B4O10]8- units possess unusual edge-sharing [BO4]5- tetrahedra. From BaGaBO4 to BaAlBO4, the B-O units are transformed from corner-sharing to edge-sharing linkages, which arises from the directional shrinkage caused by the Ba-O and M-O skeletons. The phonon spectra of these two compounds do not show imaginary frequency at any wave vectors, indicating that both of them are kinetically stable.

Two Lanthanide Borate Chlorides LnB4O6(OH)2Cl (Ln = La, Ce) with Wide Ultraviolet Transmission Windows and Large Second-Harmonic Generation Responses.

Two borate chlorides LaB4O6(OH)2Cl and CeB4O6(OH)2Cl have been synthesized and characterized. Both of them exhibit structure similar to that of notable KBe2BO3F2 and feature two-dimensional [B4O6(OH)2]∞ layers constructed by [B4O8(OH)]2 fundamental building blocks. Thermal analyses, infrared spectroscopy, UV-vis-NIR spectra, and second harmonic generation measurement were performed to investigate their physical properties. The results show that both of them have high decomposition temperatures and large second-harmonic generation responses (2.3 and 2.1 × KH2PO4, respectively), and LaB4O6(OH)2Cl possesses a deep-UV cutoff edge below 180 nm and large band gap. Moreover, the first-principle calculations were carried out to clarify the role of the electronic structure in determining the associated optical properties of LaB4O6(OH)2Cl. These results demonstrate that LaB4O6(OH)2Cl can be considered as a candidate for ultraviolet nonlinear optical material.

The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation.

Second harmonic generation (SHG) response is one of the most essential properties of nonlinear optical (NLO) materials. To achieve relatively strong SHG response, a feasible strategy is to introduce stereochemically active lone pair (SCALP) cations, such as Bi3+. NLO materials with Bi3+ usually exhibit a huge difference in SHG response, the inner correlation between the activity of SCALP and SHG response still being unclear owing to the lack of quantization estimation of the intensity of SCALP. Based on the calculation results of density functional theory (DFT), we develop a theoretical method to compute the intensity of the Bi-6s SCALP, which could describe the stereochemical behavior and exert significantly influences on some apparent optical properties, such as SHG response. Using the method, we further analyze a series of bismuth borates which exhibit an apparent hierarchy in SHG response: BiB2O4F (12 × KDP), α-BiB3O6 (8.2 × KDP), Bi2ZnOB2O6 (4 × KDP), CaBi2B2O7 (2 × KDP), and Bi2B8O15 (1.2 × KDP). Combining the experimental measurements for the SHG responses, electronic structure analysis and the real-space atom cutting method, we explore the mechanism of the hierarchy in SHG response.

Discovery of phenylpiperazine derivatives as IGF-1R inhibitor with potent antiproliferative properties in vitro.

A series of phenylpiperazine derivatives (3a-3q) were designed and synthesized. In vitro assays indicated that several phenylpiperazine derivatives had excellent antiproliferative properties against four cancer cell lines including multidrug-resistant cancer cell lines, with IC50 values in the low micromolar range. The average IC50 of the most active compound 3b is 0.024µM to the MCF-7 cell line. In addition, the mechanism of action of these new analogues was investigated by molecular docking studies, insulin-like growth factor 1-receptor (IGF-1R) kinase assay and apoptosis induced assay. These studies confirmed that these new phenylpiperazine derivatives maintain their mechanisms of action by disrupting IGF-1R kinase.

Wireless Sensor System Based on Organohydrogel Ionic Skin for Physiological Activity Monitoring.

Supermolecular hydrogel ionic skin (i-skin) linked with smartphones has attracted widespread attention in physiological activity detection due to its good stability in complex scenarios. However, the low ionic conductivity, inferior mechanical properties, poor contact adhesion, and insufficient freeze resistance of most used hydrogels limit their practical application in flexible electronics. Herein, a novel multifunctional poly(vinyl alcohol)-based conductive organohydrogel (PCEL5.0%) with a supermolecular structure was constructed by innovatively employing sodium carboxymethyl cellulose (CMC-Na) as reinforcement material, ethylene glycol as antifreeze, and lithium chloride as a water retaining agent. Thanks to the synergistic effect of these components, the PCEL5.0% organohydrogel shows excellent performance in terms of ionic conductivity (1.61 S m-1), mechanical properties (tensile strength of 70.38 kPa and elongation at break of 537.84%), interfacial adhesion (1.06 kPa to pig skin), frost resistance (-50.4 °C), water retention (67.1% at 22% relative humidity), and remoldability. The resultant PCEL5.0%-based i-skin delivers satisfactory sensitivity (GF = 1.38) with fast response (348 ms) and high precision under different deformations and low temperature (-25 °C). Significantly, the wireless sensor system based on the PCEL5.0% organohydrogel i-skin can transmit signals from physiological activities and sign language to a smartphone by Bluetooth technology and dynamically displays the status of these movements. The organohydrogel i-skin shows great potential in diverse fields of physiological activity detection, human-computer interaction, and rehabilitation medicine.

Oxygen-enriched pitch-derived hierarchically porous carbon toward boosted zinc-ion storage performance.

The lack of cathode materials with satisfactory Zn2+ storage capability substantially hinders the realization of high-performance aqueous zinc-ion hybrid capacitors (ZHCs). Herein, we propose a facile KMnO4 template-assisted KOH activation strategy to prepare a novel oxygen-enriched hierarchically porous carbon (HPC-1-4). This strategy efficiently converts coal tar pitch (CTP) into a well-tuned carbon material with a large specific surface area of 3019 m2 g-1 and a high oxygen content of 9.20 at%, which is conducive to providing rich active sites, rapid charge transport, and appreciable pseudocapacitance for Zn-ion storage. Thus, the as-fabricated HPC-1-4-based aqueous ZHC exhibits prominent performance, including a high gravimetric capacity (206.7 mAh g-1 at 0.25 A g-1), a remarkable energy density (153.4 Wh kg-1 at 184.2 W kg-1), and an impressive power output (15240 W kg-1 at 63.5 Wh kg-1). In-depth ex-situ characterizations indicate that the excellent electrochemical properties of ZHCs are due to the synergistic effect of the Zn2+ adsorption mechanism and reversible chemisorption. In addition, the assembled quasi-solid-state device demonstrates excellent electrochemical stability of up to 100% capacity retention over 50000 cycles, accompanied with a desirable energy density of 115.6 Wh kg-1. The facile preparation method of converting CTP into carbonaceous functional materials has advanced the development of efficient and eco-friendly energy storage technologies.

Synthesis and antitumor activity of 1,3,4-oxadiazole possessing 1,4-benzodioxan moiety as a novel class of potent methionine aminopeptidase type II inhibitors.

A series of 1,3,4-oxadiazole derivatives containing 1,4-benzodioxan moiety (7a-7q) have been designed, synthesized and evaluated for their antitumor activity. Most of the synthesized compounds were proved to have potent antitumor activity and low toxicity. Among them, compound 7a showed the most potent biological activity against Human Umbilical Vein Endothelial cells, which was comparable to the positive control. The results of apoptosis and flow cytometry (FCM) demonstrated that compound 7a induce cell apoptosis by the inhibition of MetAP2 pathway. Molecular docking was performed to position compound 7a into MetAP2 binding site in order to explore the potential target.

Manipulating Deposition Behavior by Polymer Hydrogel Electrolyte Enables Dendrite-Free Zinc Anode for Zinc-Ion Hybrid Capacitors.

Rechargeable aqueous zinc-ion hybrid capacitors (ZHCs) have aroused unprecedented attention because of their high safety, cost effectiveness, and environmental compatibility. However, the intractable issues of dendrite growth and side reactions at the electrode-electrolyte interface deteriorate durability and reversibility of Zn anodes, deeply encumbering the large-scale application of ZHCs. Concerning these obstacles, a negatively charged carboxylated chitosan-intensified hydrogel electrolyte (CGPPHE) with cross-linked networks is reported to stabilize Zn anodes. Beyond possessing good mechanical characteristics, the CGPPHE with polar groups can reduce the desolvation energy barrier of hydrated Zn2+ , constrain the 2D Zn2+ diffusion, and uniformize electric field and Zn2+ flux distributions, assuring dendrite-free Zn deposition with high plating-stripping efficiency. Concurrently, the hydrophilic CGPPHE alleviates harmful hydrogen evolution and corrosion by abating water activity. Accordingly, Zn|CGPPHE|Zn and Zn|CGPPHE|Cu cells exhibit an extended life exceeding 350 h (1600 mAh cm-2 cumulative capacity under 20 mA cm-2 ) and a high average coulombic efficiency of 98.2%, respectively. The resultant flexible ZHCs with CGPPHE and template-regulated carbon cathode present perfect properties in capacity retention (97.7% over 10 000 cycles), energy density (91.8 Wh kg-1 ), and good mechanical adaptability. This study provides insight into developing novel hydrogel electrolytes toward highly rechargeable and stable ZHCs.

Amorphous Heterostructure Derived from Divalent Manganese Borate for Ultrastable and Ultrafast Aqueous Zinc Ion Storage.

Aqueous zinc-manganese (Zn-Mn) batteries have promising potential in large-scale energy storage applications since they are highly safe, environment-friendly, and low-cost. However, the practicality of Mn-based materials is plagued by their structural collapse and uncertain energy storage mechanism upon cycling. Herein, this work designs an amorphous manganese borate (a-MnBOx ) material via disordered coordination to alleviate the above issues and improve the electrochemical performance of Zn-Mn batteries. The unique physicochemical characteristic of a-MnBOx enables the inner a-MnBOx to serve as a robust framework in the initial energy storage process. Additionally, the amorphous manganese dioxide, amorphous Znx MnO(OH)2 , and Zn4 SO4 (OH)6 ·4H2 O active components form on the surface of a-MnBOx during the charge/discharge process. The detailed in situ/ex situ characterization demonstrates that the heterostructure of the inner a-MnBOx and surface multicomponent phases endows two energy storage modes (Zn2+ /H+ intercalation/deintercalation process and reversible conversion mechanism between the Znx MnO(OH)2 and Zn4 SO4 (OH)6 ·4H2 O) phases). Therefore, the obtained Zn//a-MnBOx battery exhibits a high specific capacity of 360.4 mAh g-1 , a high energy density of 484.2 Wh kg-1 , and impressive cycling stability (97.0% capacity retention after 10 000 cycles). This finding on a-MnBOx with a dual-energy storage mechanism provides new opportunities for developing high-performance aqueous Zn-Mn batteries.

Microstructure Heterogeneity and Mechanical Properties of a High-Strength Ductile Laminated Steel by Electron Beam Welding.

The aim of this study is to fabricate high-strength steel with exceptional yield strength and superior ductility by employing a novel design approach of nanolamellar/equiaxial crystal "sandwich" heterostructures, utilizing rolling and electron-beam-welding techniques. The microstructural heterogeneity of the steel is manifested in the phase content and grain size, ranging from nanolamellae comprising a small quantity of martensite on both sides to the completely coarse austenite in the center, which are interconnected via gradient interfaces. The structural heterogeneity and phase-transformation-induced plasticity (TIRP) offer remarkable strength and ductility for the samples. Furthermore, the synergistic confinement of the heterogeneous structures leads to the formation of Lüders bands, which exhibit stable propagation under the TIRP effect and impede the onset of plastic instability, ultimately resulting in a significant improvement in the ductility of the high-strength steel.

In vitro and in silico analysis of 'Taikong blue' lavender essential oil in LPS-induced HaCaT cells and RAW264.7 murine macrophages.

BACKGROUND: 'Taikong blue' lavender, a space-bred cultivar of Lavandula angustifolia, is one of the main lavender essential oil production crops in Xinjiang Province, China. Several cases of local usage indicated that 'Taikong blue' lavender essential oil (TLEO) had excellent anti-inflammatory and antioxidant properties for skin problems. However, to date, substantial data on these functions are lacking. In this study, we aimed to investigate the composition and bioactivities of TLEO and the potential underlying mechanisms through LPS-induced inflammatory models of HaCaT and RAW264.7 cells. METHODS: The composition of TLEO was determined by GC‒MS. To study the anti-inflammatory and antioxidative properties of TLEO, we induced HaCaT and RAW264.7 cells by LPS. TLEO (0.001%-0.1%, v/v) was used to treat inflamed cells with dexamethasone (DEX, 10 µg/mL) as the standard drug. A variety of tests were carried out, including biochemical assays, ELISA, RT‒PCR, and western blotting. Docking of components was performed to predict potential ligands. RESULTS: The GC‒MS analysis revealed that 53 compounds (> 0.01%) represented 99.76% of the TLEO, and the majority of them were esters. TLEO not only reduced the levels of oxidative stress indicators (NO, ROS, MDA, and iNOS at the mRNA and protein levels) but also protected the SOD and CAT activities. According to the RT‒PCR, ELISA, and Western blot results, TLEO decreased inflammation by inhibiting the expression of TNF-α, IL-1ß, IL-6, and key proteins (IκBα, NF-кB p65, p50, JNK, and p38 MAPK) in MAPK-NF-кB signaling. Molecular docking results showed that all of the components (> 1% in TLEO) were potent candidate ligands for further research. CONCLUSION: The theoretical evidence for TLEO in this study supported its use in skin care as a functional ingredient for cosmetics and pharmaceutics.

A safe and robust dual-network hydrogel electrolyte coupled with multi-heteroatom doped carbon nanosheets for flexible quasi-solid-state zinc ion hybrid supercapacitors.

Aqueous zinc ion hybrid supercapacitors (ZHSCs) are receiving increasing research interest because of their superiority in safety, economy, and high water compatibility. However, the corrosion problems coupled with dendrite growth in an aqueous system severely limit the potential use of zinc storage systems with long service life. To delicately address the above obstacles, a κ-carrageenan/polyacrylamide/Zn(CF3SO3)2 hydrogel electrolyte (denoted as κ-CG/PAAm/Zn(CF3SO3)2) with an ionically and covalently double crosslinked network was constructed, which possesses a high ionic conductivity of 2.3 S m-1, a high tensile strength of 34.6 kPa with a superior stretchability of 599.0%, and an excellent compression strength of 75.3 kPa at 75.0% strain. The double crosslinked polymer chains realize uniform zinc deposition. In addition, the intrinsic hydrophilic groups in the κ-carrageenan (κ-CG) and polyacrylamide (PAAm) chains can well immobilize water molecules, which favor electrolyte ion transport. Moreover, nitrogen and sulphur co-doped carbon nanosheets (denoted as ACNS) characterized by the rich amorphous phase associated with lots of short-range ordered microcrystalline regions were prepared as the cathode material in this work, which exhibits a high capacity of 116.4 mA h g-1 coupled with superior rate performance and long-term cycling stability (108.0% capacity retention over 10 000 cycles) for an aqueous Zn//ACNS ZHSC. A quasi-solid-state ZHSC based on ACNS and κ-CG/PAAm/Zn(CF3SO3)2 exhibits a specific capacity of 100.5 mA h g-1 at 0.25 A g-1 with a high capacity retention of 50.8% at 20 A g-1. The as-fabricated ZHSC also shows excellent cycling stability of 10 000 cycles as well as a superior energy density of 86.5 W h kg-1 at a power density of 215.3 W kg-1. The ZHSC can also be used as a reliable source to drive various kinds of electronics (e.g., mobile phones and electronic timers), which uncovers a feasible strategy for engineering the high-performance hydrogel electrolytes and cathode materials for ZHSC applications.

Phosphate-modified Co-Ni phosphide heterostructure formed by interfacial and electronic tuning for boosted faradaic properties.

Rational structural and compositional modulation endows electrode materials with unique physicochemical characteristics due to their adjustable electronic properties. Herein, a phosphate-modified hierarchical nanoarray consisting of a heterojunction with a well-aligned cobalt phosphide nanowire core and nickel phosphide nanosheet shell on flexible carbon cloth (denoted as CoP@Ni2P-CC) is engineered. The phosphate-modulated heterogeneous phosphide with a tuned electronic structure, additional heterojunction interfaces, and high degree of covalency in the chemical bonds accelerates the reaction kinetics and enhances the energy storage performance. Due to these reasons, the as-obtained phosphide-based heterostructured CoP@Ni2P-CC electrode delivers a capacity of 475.9 C g-1 at 0.5 A g-1 with a satisfying rate capability, which is greatly superior to that of its transition metal counterparts (sulfide, selenide, and oxide). After being assembled into a flexible hybrid supercapacitor (FHSC), a wide operating voltage (1.8 V), high energy/power densities (49.8 W h kg-1/8.6 kW kg-1), and long-term stability (85.1% capacity retention after 10 000 cycles) were achieved. This work may provide a general method from multiple strategies for designing reliable pseudocapacitive materials for flexible electronics.

Gradient Microstructure Design in Stainless Steel: A Strategy for Uniting Strength-Ductility Synergy and Corrosion Resistance.

Martensite transformation and grain refinement can make austenitic stainless steel stronger, but this comes at a dramatic loss of both ductility and corrosion resistance. Here we report a novel gradient structure in 301 stainless steel sheets, which enables an unprecedented combination of high strength, improved ductility and good corrosion resistance. After producing inter-layer microstructure gradient by surface mechanical attrition treatment, the sheet was annealed at high temperature for a short duration, during which partial reverse transformation occurred to form recrystallized austenitic nano-grains in the surface layer, i.e., introducing extra intra-layer heterogeneity. Such 3D microstructure heterogeneity activates inter-layer and inter-phase interactions during deformation, thereby producing back stress for high yield strength and hetero-deformation induced (HDI) hardening for high ductility. Importantly, the recrystallized austenitic nano-grains significantly ameliorates the corrosion resistance. These findings suggest an effective route for evading the strength-ductility and strength-corrosion tradeoffs in stainless steels simultaneously.

Mg(H2O)6B4O5(OH)4(H2O)3: a new hydrated borate with a short DUV cutoff edge.

A new hydrated magnesium borate, Mg(H2O)6B4O5(OH)4(H2O)3, was synthesized successfully by a facile slow evaporation method. Its structure was determined by single crystal X-ray diffraction, and it contains the functional building block (FBB) [B4O5(OH)4]. It possesses a short DUV cutoff edge (<175 nm) which benefits from the absence of dangling bonds in the crystal structure. Its properties were analyzed by IR spectroscopy and UV-vis-NIR diffuse reflectance spectroscopy. Moreover, theoretical calculations were carried out to analyze the relationship between the electronic structure and optical properties.

Aromatic diacylhydrazine derivatives as a new class of polo-like kinase 1 (PLK1) inhibitors.

A novel class of aromatic diacylhydrazine derivatives was designed as PLK1 inhibitors. All the 19 new synthesized compounds were assayed for antitumor activity against the respective cervical cancer cells. In which, nine compounds with better antitumor activities were further tested for their PLK1 inhibitory activity. Last, we have successfully found that compound 7k showed both the promising antitumor activity with IC50 of 0.17 µM against the cervical cancer cells, and also processed the most potent PLK1 inhibitory activity with IC50 of 0.03 µM. In addition, docking simulation also carried out in this study to give a potent prediction binding mode between the small molecule and PKL1 (PDB code: 1umw) protein.