Crystal Structure Research Articles

Synthesis, structure and photocatalytic performance of {[Bi6(tza)5(NO3)2(OH)5O3]·H2O}n and its derivatives

A polynuclear metal-organic framework, {[Bi6(tza)5(NO3)2(OH)5O3]·H2O}n (Htza=1H-tetrazole-1-acetic acid), was successfully synthesized and characterized, and its photocatalytic properties, along with those of its derivatives, were investigated. The crystal structure of the compound was determined to belong to the orthorhombic space group Pn ma, featuring a 3D framework comprising cage-like [Bi6(µ3-O)3(µ3-OH)5]7+ clusters. {[Bi6(tza)5(NO3)2(OH)5O3]·H2O}n demonstrated significant photocatalytic activity with UV light response within the pH range of 6.0–8.0 and a band gap energy of 3.32 eV. Under optimal conditions, a reduction in chemical oxygen demand (COD) and total organic carbon (TOC) (from 126.90 mg/L to 4.57 mg/L) clearly validated the efficient methyl orange degradation. The main active groups in the degradation process were h+, ·O2− and ·OH, and the catalyst demonstrated reusability for up to six cycles. Moreover, it was hydrolyzed to Bi2O2CO3 and BiOCl under alkaline (pH=9.0–11.0) and acidic (pH=1.0–5.0) conditions, respectively, thus serving as a valuable precursor. Notably, the Bi2O2CO3 and BiOCl derivatives exhibited higher catalytic activities than catalysts synthesized using alternative methods under the same experimental conditions. Therefore, within the pH range of 1.0–11.0, {[Bi6(tza)5(NO3)2(OH)5O3]·H2O}n, along with its in situ derivatives BiOCl and Bi2O2CO3, were highly efficient UV light-driven photocatalysts.

Direct Photocatalytic Methane Oxidation to Formaldehyde by N Doping Co-Decorated Mixed Crystal TiO2.

In this paper, N-doped TiO2 mixed crystals are prepared via direct calcination of TiN for highly selective oxidation of CH4 to HCHO at room temperature. The structures of the prepared TiO2 samples are characterized to be N-doped TiO2 of anatase and rutile mixed crystals. The crystal structures of TiO2 samples are determined by XRD spectra and Raman spectra, while N doping is demonstrated by TEM mapping, ONH inorganic element analysis, and high-resolution XPS results. Significantly, the production rate of HCHO is as high as 23.5 mmol·g-1·h-1 with a selectivity over 90%. Mechanism studies reveal that H2O is the main oxygen source and acts through the formation of ·OH. DFT calculations indicate that the construction of a mixed crystal structure and N-doping modification mainly act by increasing the adsorption capacity of H2O. An efficient photocatalyst was prepared by us to convert CH4 to HCHO with high yield and selectivity, greatly promoting the development of the photocatalytic CH4 conversion study.

Mo-doping modulated cationic vacancy in Zn3V2O8 with enhanced electrochemical performance for lithium-ion batteries

Given diverse redox reactions and abundant raw materials, Zn3V2O8 with high specific capacity is considered as a potential anode material for lithium-ion batteries. Same as other transition metal oxides, Zn3V2O8 suffers from infertile conductivity, sluggish ion diffusion and fast capacity loss derived from volume expansion during discharge/charge process, further hindering its application. In this work, a novel Mo doped Zn3V2O8 (Zn3V2-xMo5x/6O8) anode material with cationic vacancy (V vacancy) has been designed through a facile sol-gel method. It is found that a small Mo-doping amount has nearly no influence on the crystal structure, morphology and element valence states of Zn3V2O8. Mo doped Zn3V2O8 samples possess smaller charge transfer resistance and higher lithium ion diffusion coefficient. The results of electrochemical performance illustrate that Mo doped Zn3V2O8 can deliver higher reversible specific capacities and better rate capability compared with Zn3V2O8, which can be ascribed to the introduction of V vacancy. In particular, when Mo-doping amount is set as 0.03, the obtained Zn3V1.97Mo0.025O8 exhibits a reversible capacity of 481.1 mAh g−1 after 600 cycles at 1 A g−1. It is believed that this work could provide an effective and feasible strategy to construct high performance transition metal vanadate anode materials for lithium-ion batteries.

High-Throughput Multi-Principal Element Alloy Exploration Using a Novel Composition Gradient Sintering Technique

This work demonstrates the capabilities and advantages of a novel sintering technique to fabricate bulk composition gradient materials. Pressure distribution calculations were used to compare several tooling geometries for use with current-activated, pressure-assisted densification or spark plasma sintering to densify a gradient along the long dimension of the specimen. The selected rectangular tooling design retains a low aspect ratio to ensure a uniform pressure distribution during consolidation by using a side loading configuration to form the gradient along the longest dimension. Composition gradients of NixCu1−x, MoxNb1−x, and MoNbTaWHfx (x from 0 to 1) were fabricated with the tooling. The microstructure, composition, and crystal structure were characterized along the gradient in the as-sintered condition and after annealing to partially homogenize the layers. The successful fabrication of a composition gradient in a difficult-to-process material like the refractory multi-principal element alloy system MoNbTaWHfx shows the utility of this approach for high-throughput screening of large material composition spaces.

The impact of bi-doped on MAPb(IxBr1–x)3 mixed halide perovskite films

Perovskite solar cells have attracted considerable attention from researchers owing to their cost-effective manufacturing processes, facilitating their suitability for commercialization. Halide perovskite such as methylammonium lead iodide (MAPbI3), methylammonium lead bromide (MAPbBr3) and other mixed halide perovskite are intensively studied as light absorber for solar cells. In order to adjust the properties of the perovskite, doping with heterovalent metal ions such as bismuth iodide, BiI3, has demonstrated notable impact on both crystal structure and optical properties. Traditionally, Bi3+ doping has been conducted primarily in single halide perovskite. However, our study explored the possibility of Bi3+ doping at a concentrations of 5% in mixed halide perovskite, specifically the mixed iodide-bromide perovskite, MAPb(IxBr1–x)3 at x = 0.2, 0.4, 0.6 and 0.8. The XRD results revealed a decrease in lattice constant upon Bi3+ doping which likely attributed to the smaller ionic radius of Bi3+ compared to Pb2+. The light absorption spectra of Bi3+ doping perovskites exhibited a significant red shift compared to the undoped samples. The presences of the key elements are confirmed by photoemission spectroscopy results. Moreover, our investigation found no notable effect on the valence band maximum upon doping. The observed red-shift presents a potential advantage for precisely adjusting the absorption edge in tandem solar cells, particularly when specific energy gaps are required.

Analysis of the homodimeric structure of a D‐Ala‐D‐Ala metallopeptidase, VanX, from vancomycin‐resistant bacteria

AbstractBacteria that have acquired resistance to most antibiotics, particularly those causing nosocomial infections, create serious problems. Among these, the emergence of vancomycin‐resistant enterococci was a tremendous shock, considering that vancomycin is the last resort for controlling methicillin‐resistant Staphylococcus aureus. Therefore, there is an urgent need to develop an inhibitor of VanX, a protein involved in vancomycin resistance. Although the crystal structure of VanX has been resolved, its asymmetric unit contains six molecules aligned in a row. We have developed a structural model of VanX as a stable dimer in solution, primarily utilizing nuclear magnetic resonance (NMR) residual dipolar coupling. Despite the 46 kDa molecular mass of the dimer, the analyses, which are typically not as straightforward as those of small proteins around 10 kDa, were successfully conducted. We assigned the main chain using an amino acid‐selective unlabeling method. Because we found that the zinc ion‐coordinating active sites in the dimer structure were situated in the opposite direction to the dimer interface, we generated an active monomer by replacing an amino acid at the dimer interface. The monomer consists of only 202 amino acids and is expected to be used in future studies to screen and improve inhibitors using NMR.

Superconductivity above 105 K in Nonclathrate Ternary Lanthanum Borohydride below Megabar Pressure.

Hydrides are promising candidates for achieving room-temperature superconductivity, but a formidable challenge remains in reducing the stabilization pressure below a megabar. In this study, we successfully synthesized a ternary lanthanum borohydride by introducing the nonmetallic element B into the La-H system, forming robust B-H covalent bonds that lower the pressure required to stabilize the superconducting phase. Electrical transport measurements confirm the presence of superconductivity with a critical temperature (Tc) of up to 106 K at 90 GPa, as evidenced by zero resistance and Tc shift under an external magnetic field. X-ray diffraction and transport measurements identify the superconducting compound as LaB2H8, a nonclathrate hydride, whose crystal structure remains stable at pressures as low as ∼ half megabar (59 GPa). Stabilizing superconductive stoichiometric LaB2H8 in a submegabar pressure regime marks a substantial advancement in the quest for high-Tc superconductivity in polynary hydrides, bringing us closer to the ambient pressure conditions.

Spin-disorder intervened avoidance of quantum criticality in B20 cubic Mn 1−xVx Si

The effect of negative chemical pressure with the substitution of transition metal V in an itinerant helimagnetically ordered MnSi, Mn 1−x V x Si with x = 0–0.1, is explored using dc and ac-susceptibilities. With increasing x, the manifestations are unaffected crystal structure with increasing unit cell volume, suppression of long-range magnetic order, weakening of itinerant character and reduced spin-cooperative phenomenon. The emergence of spin-glass behaviour for x⩾0.1 intervenes in the occurrence of quantum phase transition. The constructed concentration-temperature x-T phase diagram illustrates the substitution-driven changes in the magnetism of MnSi. Further, the study suggests that the presence of a precursor state can favour the formation of spin-textures in magnetically ordered compositions 0<x⩽0.05 below the ordering temperature.

Diversifying de novo TIM barrels by hallucination.

De novo protein design expands the protein universe by creating new sequences to accomplish tailor-made enzymes in the future. A promising topology to implement diverse enzyme functions is the ubiquitous TIM-barrel fold. Since the initial de novo design of an idealized four-fold symmetric TIM barrel, the family of de novo TIM barrels is expanding rapidly. Despite this and in contrast to natural TIM barrels, these novel proteins lack cavities and structural elements essential for the incorporation of binding sites or enzymatic functions. In this work, we diversified a de novo TIM barrel by extending multiple βα-loops using constrained hallucination. Experimentally tested designs were found to be soluble upon expression in Escherichia coli and well-behaved. Biochemical characterization and crystal structures revealed successful extensions with defined α-helical structures. These diversified de novo TIM barrels provide a framework to explore a broad spectrum of functions based on the potential of natural TIM barrels.

Cryo-EM combined with image deconvolution to determine ZIF-8 crystal structure

Abstract Metal-organic frameworks (MOFs) are crystalline porous materials with tunable properties, exhibiting great potential in gas adsorption, separation and catalysis.[1, 2] It is challenging to visualize MOFs with transmission electron microscopy (TEM) due to their inherent instability under electron beam irradiation. Here, we employ cryo-electron microscopy (cryo-EM) to capture images of MOF ZIF-8, revealing inverted-space structural information at a resolution of up to about 1.7 Å and enhancing its critical electron dose to around 20 e-/Å2. In addition, it is confirmed by electron-beam irradiation experiments that the high voltage could effectively mitigate the radiolysis, and the structure of ZIF-8 is more stable along the [100] direction under electron beam irradiation. Meanwhile, since the high-resolution electron microscope images is modulated by contrast transfer function (CTF) and it is difficult to determine the positions corresponding to the atomic columns directly from the images. We employ image deconvolution to eliminate the impact of CTF and obtain the structural images of ZIF-8. As a result, the heavy atom Zn and the organic imidazole ring within the organic framework can be distinguished from structural images.

Bioactivity, crystal and molecular structure of vanadyl(III) complex with N-salicyloyl − N’(3,5-ditertbutyl-2-hydroxy)benzylidene hydrazine

N-salicyloyl-N’-(3,5-ditertbutyl-2-hydroxy)benzylidene hydrazine (H3sahz) and its complex with VO(III) have been synthesized. The molecular and crystal structure of the [(VO)2(sahz)2(C2H5O)2(C2H5OH)] complex by X-ray diffraction, as well as IR and electronic spectra, EPR spectrum etc., have been studied. The structure of the investigated VO(III) complex consists of binuclear units in which the monomeric complex molecules are linked to each other through vanadyl oxygen atom. Monomeric complexes differ between themselves in the character of coordination. Both vanadium atoms have a distorted octahedral environment. The biological activity of this compound has been studied. Lastly, the activities of the studied ligand against various enzyme proteins including acetylcholinesterase (AChE), butrylcholinesterase (BChE) and α-glycosidase (α-Gly) enzyme were compared. ChE inhibitory activities of the new complex against α-Gly, AChE and BChE were determined by Tao and Ellman’s methods. The new complex was shown to have IC50 values of 42.60 µM for BChE, 91.43 µM for AChE, and 196.49 µM for α-glycosidase.

Structural basis of chemokine recognition by the class A3 tick evasin EVA-ACA1001.

Ticks produce chemokine-binding proteins, known as evasins, in their saliva to subvert the host's immune response. Evasins bind to chemokines and thereby inhibit the activation of their cognate chemokine receptors, thus suppressing leukocyte recruitment and inflammation. We recently described subclass A3 evasins, which, like other class A evasins, exclusively target CC chemokines but appear to use a different binding site architecture to control target selectivity among CC chemokines. We now describe the structural basis of chemokine recognition by the class A3 evasin EVA-ACA1001. EVA-ACA1001 binds to almost all human CC chemokines and inhibits receptor activation. Truncation mutants of EVA-ACA1001 showed that, unlike class A1 evasins, both the N- and C-termini of EVA-ACA1001 play minimal roles in chemokine binding. To understand the structural basis of its broad chemokine recognition, we determined the crystal structure of EVA-ACA1001 in complex with the human chemokine CCL16. EVA-ACA1001 forms backbone-backbone interactions with the CC motif of CCL16, a conserved feature of all class A evasin-chemokine complexes. A hydrophobic pocket in EVA-ACA1001, formed by several aromatic side chains and the unique disulfide bond of class A3 evasins, accommodates the residue immediately following the CC motif (the "CC + 1 residue") of CCL16. This interaction is shared with EVA-AAM1001, the only other class A3 evasins characterized to date, suggesting it may represent a common mechanism that accounts for the broad recognition of CC chemokines by class A3 evasins.

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations

In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20 production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits remarkable stability towards water. CALF-20’s success story in the MOF commercialisation space provides new thinking about appropriate structural and adsorptive metrics important for CO2 capture. Here, we combine atomistic-level simulations with experiments to study adsorptive properties of CALF-20 and shed light on its flexible crystal structure. We compare measured and predicted CO2 and water adsorption isotherms and explain the role of water-framework interactions and hydrogen bonding networks in CALF-20’s hydrophobic behaviour. Furthermore, regular and enhanced sampling molecular dynamics simulations are performed with both density-functional theory (DFT) and machine learning potentials (MLPs) trained to DFT energies and forces. From these simulations, the effects of adsorption-induced flexibility in CALF-20 are uncovered. We envisage this work would encourage development of other MOF materials useful for CO2 capture applications in humid conditions.

A novel green reducing agent for the synthesis of chromium oxide nanoparticles (Cr2O3 NPs) based on saffron by-products: Characterization and antioxidant activity

The production of nanomaterials using safe, biological and environmentally friendly methods is attracting increasing attention. In the present study, aqueous extracts of Moroccan saffron (Crocus sativus L) by-products were used for the first time as a green stabilizer and reductant agent to synthesize chromium oxide nanoparticles (Cr2O3NPs). The aqueous extract of saffron by-products was analyzed for phytochemical screening, while the green synthesized Cr2O3NPs were analyzed using high-resolution scanning electron microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The antioxidant activity of Cr2O3NPs, aqueous chromium nitrate solution (Cr (NO3)), and aqueous extract of saffron by-products have been also investigated using 1,1-Diphenyl-2-picrylhydrazyl (DPPH) method. The results showed that the aqueous extract of saffron by-products used for the synthesis of Cr2O3NPs appeared to be rich in phenolic (2.32 mg GA / g dry weight), flavonoid (2.28 mg RE / g dry weight), and anthocyanin compounds (33.67 mg Delphinidin / L extract). The XRD analysis confirmed that the Cr2O3NPs have a particle size of 31 nm with a hexagonal crystal structure. SEM micrographs of Cr2O3NPs showed a homogenous distribution and spherical shape, while the EDX spectrum confirmed that Cr2O3NPs contain significant amount of Chromium (61,90 %), and oxygen atoms (36,55 %). Moreover, the presence of absorption bands characteristic of the alcohol group (3451 cm−1) and the aromatic rings (1639 cm−1) in the infrared spectrum of Cr2O3NPs, indicates that the secondary metabolites of the saffron plant were successfully active in reducing chromium ions to Cr2O3NPs. Besides, the antioxidant activity results showed that the biosynthesized Cr2O3NPs exhibited strong inhibition percentages (63 %) compared to the aqueous extract of saffron by-products (74 %), and the aqueous solution of chromium nitrate (30 %) at 1,30 mg/mL. The study suggests that saffron by-products extract can be used as a natural reducing agent in the synthesis of Cr2O3NPs. Furthermore, the environmentally friendly synthesis process for Cr2O3NPs and their antioxidant effect make them suitable for use in various fields.

Can self-powered piezoelectric materials be used to treat disc degeneration by means of electrical stimulation?

Intervertebral disc degeneration (IDD) due to multiple causes is one of the major causes of low back pain (LBP). A variety of traditional treatments and biologic therapies are currently used to delay or even reverse IDD; however, these treatments still have some limitations. Finding safer and more effective treatments is urgent for LBP patients. With increasing reports it has been found that the intervertebral disc (IVD) can convert pressure loads from the spine into electrical stimulation in a variety of ways, and that this electrical stimulation is of great importance in modulating cell behavior, the immune microenvironment and promoting tissue repair. However, when intervertebral disc degeneration occurs, the normal structures within the IVD are destroyed. This eventually leads to a weakening or loss of self-powered. Currently various piezoelectric materials with unique crystal structures can mimic the piezoelectric effect of normal tissues. Based on this, tissue-engineered scaffolds prepared using piezoelectric materials have been widely used for regenerative repair of various types of tissues, however, there are no reports of their use for the treatment of IDD. For this reason, we propose to utilize tissue-engineered scaffolds prepared from piezoelectric biomaterials with excellent biocompatibility and self-powered properties to be implanted into degenerated IVD to help restore cell type and number, restore extracellular matrix, and modulate immune responses. It provides a feasible and novel therapeutic approach for the clinical treatment of IDD.

Correlating activities and defects in (photo)electrocatalysts using in-situ multi-modal microscopic imaging

Photo(electro)catalysts use sunlight to drive chemical reactions such as water splitting. A major factor limiting photocatalyst development is physicochemical heterogeneity which leads to spatially dependent reactivity. To link structure and function in such systems, simultaneous probing of the electrochemical environment at microscopic length scales and a broad range of timescales (ns to s) is required. Here, we address this challenge by developing and applying in-situ (optical) microscopies to map and correlate local electrochemical activity, with hole lifetimes, oxygen vacancy concentrations and photoelectrode crystal structure. Using this multi-modal approach, we study prototypical hematite (α-Fe2O3) photoelectrodes. We demonstrate that regions of α-Fe2O3, adjacent to microstructural cracks have a better photoelectrochemical response and reduced back electron recombination due to an optimal oxygen vacancy concentration, with the film thickness and extended light exposure also influencing local activity. Our work highlights the importance of microscopic mapping to understand activity, in even seemingly homogeneous photoelectrodes.

Structural and Functional Analyses of Inhibition of Human Dihydroorotate Dehydrogenase by Antiviral Furocoumavirin.

Natural products are important sources of seed compounds for drug discovery. However, it has become difficult in recent years to discover new compounds with valuable pharmacological activities. On the other hand, among the vast number of natural products that have been isolated so far, a considerable number of compounds with specific biological activities are thought to be overlooked in screening that uses biological activity as an index. Therefore, it is conceivable that such overlooked useful compounds may be found by screening compound libraries that have been amassed previously through specific assays. Previously, NPD723, a member of the Natural Products Depository library comprised of a mixture of natural and non-natural products developed at RIKEN, and its metabolite H-006 were found to inhibit growth of various cancer cells at low nanomolar half-maximal inhibitory concentration. Subsequent analysis revealed that H-006 strongly inhibited human dihydroorotate dehydrogenase (DHODH), the rate-limiting enzyme in the de novo pyrimidine biosynthetic pathway. Here, we elucidated the crystal structure of the DHODH-flavin mononucleotide-orotic acid-H-006 complex at 1.7 Å resolution to determine that furocoumavirin, the S-enantiomer of H-006, was the actual inhibitor. The overall mode of interaction of furocoumavirin with the inhibitor binding pocket was similar to that described for previously reported tight-binding inhibitors. However, the structural information together with kinetic characterizations of site-specific mutants identified key unique features that are considered to contribute to the sub-nanomolar inhibition of DHODH by furocoumavirin. Our finding identified new chemical features that could improve the design of human DHODH inhibitors.

Bond Structure Engineering Induced the Mn Redox Stabilization Toward High‐Energy Mn‐Based Phosphate Cathode

AbstractManganese (Mn) ‐based phosphate is poised for commercial applications driven by its cost‐effectiveness, robust NASICON framework, and multi‐dimensional Na+ pathways. However, it encounters insufficient redox reactions and rapid structural collapse with severe lattice distortion as the culprit. Herein, one meticulously engineered substitutional solid solution cathode (integrating Na4MnCr(PO4)3 and Na3MnTi(PO4)3, denoted NMCTP) is proposed to regulate the local crystal structure of Mn─O bond to stabilize and promote the Mn redox reaction for optimizing the electrochemical performance. It is uncovered that the bulk framework with structural stability is constructed by strongly symmetric Mn─O bond lengths of MnO6 octahedrons and strengthened Mn─O covalency. In addition, the sufficient utilization of Mn redox is tightly correlated with redistributed Na2 occupancy and enhanced diffusion kinetics with accelerated electron transportation. By virtue of the above merits, The NMCTP performs ultra‐high capacity (150.3 mAh g−1 at 0.1 C) and appealing cycling stability (84.7% retention over 1000 cycles). Sodium storage mechanisms and potential factors at high potentials are unveiled in NMCTP materials. This work sheds light on fire‐new solid solution strengthening in view of the Mn─O bond structure for high‐performance Mn‐based phosphate cathodes.

Large transverse thermoelectric effect induced by the mixed-dimensionality of Fermi surfaces

Transverse thermoelectric effect, the conversion of longitudinal heat current into transverse electric current, or vice versa, offers a promising energy harvesting technology. Materials with axis-dependent conduction polarity, known as p × n-type conductors or goniopolar materials, are potential candidate, because the non-zero transverse elements of thermopower tensor appear under rotational operation, though the availability is highly limited. Here, we report that a ternary metal LaPt2B with unique crystal structure exhibits axis-dependent thermopower polarity, which is driven by mixed-dimensional Fermi surfaces consisting of quasi-one-dimensional hole sheet with out-of-plane velocity and quasi-two-dimensional electron sheets with in-plane velocity. The ideal mixed-dimensional conductor LaPt2B exhibits an extremely large transverse Peltier conductivity up to ∣αyx∣ = 130 A K−1 m−1, and its transverse thermoelectric performance surpasses those of topological magnets utilizing the anomalous Nernst effect. These results thus manifest the mixed-dimensionality as a key property for efficient transverse thermoelectric conversion.

3-Allyl-2-(allylthio)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one: Synthesis, spectroscopic characterization, crystal structure, computational investigations, antibacterial activity and ADMET studies

In this investigation, we successfully synthesized a novel thiohydantoin derivative, 3-allyl-2-(allylthio)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one (AM1). The compound underwent comprehensive characterization using various analytical techniques, including FT-IR, 1H NMR, 13C NMR, HRMS-ESI and X-ray crystal structure analysis. In the crystal, the 5-membered ring is planar with the allylthio group largely coplanar with it and the other allyl group rotated well out of the plane. Quantum computational methods were used to further information on the structure of the compound. The density functional theory was applied to optimize the structure. Using the optimized structure, vibration frequencies and global index parameters were computed, UV–Vis spectrum was simulated, and NBO analysis was carried out. Furthermore, we conducted an evaluation of its antibacterial activity against three different strains. The alkylation of thiohydantoin (AM0) resulted in a heightened antibacterial activity, leading to an increase in the inhibition zone from 13.25 ± 0.35 to 14.25±0.35 mm against Rhodococcus sp GK3. Similarly, an elevation from 12.75±0.35 to 14.15±0.35 mm was noted against Rhodococcus sp GK1. Additionally, ADMET studies were conducted to explore the potential of the title compound for use as an antibacterial drug. In silico ADMET study was also performed for predicting pharmacokinetic and toxicity profile of the title compound which expressed good drug-like behavior and a non-toxic nature.