Crystal Structure Analysis Research Articles

Anti-cancer activities based on ZnII complex of potassium 5-thiophen-2-yl-[1,3,4]-oxadiazole-2-thiolate: Synthesis, crystal structure, photoluminescence study and Hirshfeld analysis

Recent advancements in developing the most suitable drug for humankind to cure cancer have paved the way to synthesize an alternative to platinum-based drugs. Herein, the synthesis of novel polymeric complex [Zn(thot)2]n (1) derived from potassium 5-thiophen-2-yl-[1,3,4]-oxadiazole-2-thiolate (Kthot) is reported. The synthesized ligand and complex were characterized by infrared, NMR, Mass and UV–vis. spectrometry. Moreover, single-crystal X-ray analysis revealed the polymeric nature of the [Zn(thot)2]n (1). Complex 1 is stabilized via various types of intermolecular interactions. The intermolecular interaction found in complex 1 was further investigated through Hirshfeld surface analysis. Emission spectra data showed that complex [Zn(thot)2]n (1) exhibits higher fluorescent intensity than Kthot. The cytotoxicity of complex 1 and Kthot was evaluated against MDA-MB-231 breast cancer cells, which was determined by measuring mitochondrial dehydrogenase activity using MTT as substrate. The result showed that they both suppressed the viability of cancer cells. Moreover, complex 1 was found to be more effective than ligand salt Kthot. The IC50 value for complex 1 was found around 37.43 μM whereas for Kthot it is 69.24 μM which suggests that complex 1 reduces the cell viability more effectively in comparison to the ligand salt.

High frequency enhancement of dielectric constant, crystal structure analysis, and magnetic properties of Pr3+- Zn2+ substituted Co2Y-type barium hexagonal ferrites

The effect of Pr3+-Zn2+ doping on the magnetic and dielectric properties of Co2Y-type barium hexaferrites with the chemical composition Ba2Co2Fe12-x-yPrxZnyO22 (x = 0.00, 0.10, 0.20, and y = 0.00, 0.15, 0.25), was investigated in this study. The prepared Pr3+-Zn2+ substituted Co2Y-type barium hexaferrites were calcined for 5 h at 1100 °C in a digital heating chamber. The XRD analysis confirms the presence of a crystalline phase in the undoped Co2Y-type barium hexaferrite samples, with a space group identified as R-3m. Characteristic absorption bands of Co2Y-type barium hexaferrites were observed at 540 and 422 cm−1 due to the asymmetric stretching vibration of Fe3+ and O2− at both, octahedral and as well as tetrahedral crystallographic sites. The magnetic interaction between the particles causes slight agglomeration. Dielectric and impedance spectroscopy were performed using Koop's phenomenological theory and the Maxwell-Wagner two-layer dielectric relaxation model. The ε′ was found to decrease with an increase in applied frequency due to the space-charge polarization phenomenon. The rise in ε′ at higher frequencies enhances the material's suitability for high-frequency applications. The magnetic parameters were extracted from the M − H hysteresis loop, and it was observed that they were affected by the site preferences of Pr3+ and Zn2+. The prepared Y-type hexaferrite's optimized magnetic parameters make it a good option for magnetic memory applications.

Construction of coordination polymer [Ni(ppda) (tib) (H2O)]·H2O and photocatalytic degradation of indigo carmine

Semiconductor coordination polymers have garnered significant attention as photocatalysts for wastewater treatment owing to their adaptable structure, expansive specific surface area, and outstanding selectivity, stability, and sensitivity. In this study, coordination polymer [Ni(ppda) (tib) (H2O)]·H2O was synthesized utilizing flexible phenyldiacetic acid (H2ppda) and rigid 1,3,5-tris(1-imidazolyl)benzene (tib). Crystal structure analysis revealed that the three-linked tib ligands and the central Ni(II) ion create a wavy 2D surface. Additionally, cis-ppda2- ligands form a 1D wave chain alongside central Ni(II), which traverse through a 2D layer. Adjacent layers are interlaced via ppda2−, resulting in a complex 3D supramolecular structure. The fundamental framework of [Ni(ppda) (tib) (H2O)]·H2O exhibits stability up to 316 °C and remains stable over 5 cycles, with a band gap energy of 2.9 eV, rendering it a viable candidate for catalytic applications. In aqueous systems, [Ni(ppda) (tib) (H2O)]·H2O demonstrates efficient photocatalytic degradation of Indigo Carmine (IC), achieving a degradation rate of 98.5% and a reaction rate of 0.027 min−1, showcasing commendable selectivity and semiconductor properties. The primary photocatalytic degradation mechanism involves the synergistic formation of ·OH and ·O2- active species through the interaction between [Ni(ppda) (tib) (H2O)]·H2O and H2O2, facilitating the oxidative degradation of dye molecules.

Modeling reveals the strength of weak interactions in stacked-ring assembly

Cells employ many large macromolecular machines for the execution and regulation of processes that are vital for cell and organismal viability. Interestingly, cells cannot synthesize these machines as functioning units. Instead, cells synthesize the molecular parts that must then assemble into the functional complex. Many important machines, including chaperones such as GroEL and proteases such as the proteasome, comprise protein rings that are stacked on top of one another. While there is some experimental data regarding how stacked-ring complexes such as the proteasome self-assemble, a comprehensive understanding of the dynamics of stacked-ring assembly is currently lacking. Here, we developed a mathematical model of stacked-trimer assembly and performed an analysis of the assembly of the stacked homomeric trimer, which is the simplest stacked-ring architecture. We found that stacked rings are particularly susceptible to a form of kinetic trapping that we term “deadlock,” in which the system gets stuck in a state where there are many large intermediates that are not the fully assembled structure but that cannot productively react. When interaction affinities are uniformly strong, deadlock severely limits assembly yield. We thus predicted that stacked rings would avoid situations where all interfaces in the structure have high affinity. Analysis of available crystal structures indicated that indeed the majority—if not all—of stacked trimers do not contain uniformly strong interactions. Finally, to better understand the origins of deadlock, we developed a formal pathway analysis and showed that, when all the binding affinities are strong, many of the possible pathways are utilized. In contrast, optimal assembly strategies utilize only a small number of pathways. Our work suggests that deadlock is a critical factor influencing the evolution of macromolecular machines and provides general principles for understanding the self-assembly efficiency of existing machines.

Regulating effect of the halogen atoms on the cofacial dinuclear Schiff base complexes: Synthesis, spectroscopy, electrochemistry, and DFT calculations

The present study reports the synthesis and characterization of two new halogenated Schiff base copper (II) derivatives, namely [CuII2(3‐Cl‐Salmphen)2] (Cu‐Cl‐Salmphen) and [CuII2(3‐Br‐Salmphen)2] (Cu‐Br‐Salmphen), which were characterized by UV–Vis, FT‐IR, 1H‐NMR, and 13C‐NMR spectroscopy. Single crystal structural analysis revealed that each complex contains two crystallography independent, distorted copper centers, where each Cu center exhibits the same coordination environment with N2O2 donor atoms from two different ligands. To investigate the substitution effect of halogen atoms on the properties of the complexes, the non‐halogenated isomer [CuII2(H‐Salmphen)2] (Cu‐H‐Salmphen) was introduced for comparison. The differences between the halogenated and the non‐halogenated analogues were compared through spectroscopic, electrochemical, DFT, and TD‐DFT theoretical calculations. The optical experimental results indicated that the introduction of halogen atoms decreased the energy gap between the ground and excited states, leading to enhanced optical absorption capabilities of the compounds. Electrochemical tests showed that the halogenated analogues exhibited better electrochemical performance, and with the increase in an atomic number of the halogen atoms, the compounds displayed a gradual increase in cyclic voltammetry peak areas, diffusion coefficients, and conductivities. Theoretical calculations revealed that the introduction of halogen atoms simultaneously expanded the conjugated area of the molecules, decreased the HOMO‐LUMO energy levels of the complexes, and strengthened the intramolecular interactions. Furthermore, the potential mechanism of the tuning effect of halogen atoms on the charge transfer process was proposed.

Preparation of a class of cucurbit[6]uril-light rare-earth-based supramolecular assemblies and its efficient detection of chloramphenicol

By introducing 4,4′-naphthalenedisulfonic acid (4,4′-H2BPs) as a structure-induced agent, four novel cucurbit[6]uril-based supramolecular assemblies have been successfully prepared in the cucurbit[6]uril (Q[6]) system with light rare-earth elements (La3+, Ce3+, Pr3+, Nd3+) under hydrothermal conditions. Crystal structure analysis shows that the assemblies 1 (La3+), 2 (Ce3+), 3 (Pr3+) are isomorphism 3D frameworks, where Q[6] can directly coordinate with light rare-earth metal ions to form 1D −Ln(III)- Q[6]-Ln(III)- chains, while the 4 (Nd3+) presents 3D structures stacking by the unit of Q[6]@Nd3+@Q[6]@Nd3+@Q[6], respectively. In these structures, 4,4′-H2BPs ligands all can act as an organic counter anion and bridging via the outer-surface interaction of cucurbit[n]uril (OSIQ) in the system, which is the main driving force from low-dimensional to high-dimensional. Meanwhile, the fluorescence sensing performance of the two assemblies for antibiotics was investigated, and the results showed that assembly 1 could be used as a promising fluorescent sensor material to detect chloramphenicol (CAP).

Selective B(3)-H Activation Affording Multinuclear Ir(III) Complexes with (o-Carboranyl)dithioester Ligands.

A method was developed to link two or three o-carborane moieties to form a series of carboranyl dithioester bridging ligands via in situ substitution of haloalkanes by tetraphenylphosphonium carboranyldithiocarboxylates. Based on these ligands, direct B-H activation without the assistance of Ag(I) and alkali was successfully achieved with half-sandwich Ir(III) substrate [Cp*IrCl2]2 to yield corresponding bimetallic or trimetallic complexes. Single crystal structure analyses of the B-H activated complexes and corresponding SnCl2-inserted derivatives confirm the selective B(3)-H activation in these complexes.

Structural Studies of a Complex of a CAG/CTG Repeat Sequence-Specific Binding Molecule and A-A-Mismatch-Containing DNA.

Triplet repeat diseases are caused by the abnormal elongation of repeated sequences comprising three bases. In particular, the elongation of CAG/CTG repeat sequences is thought to result in conditions such as Huntington's disease and myotonic dystrophy type 1. Although the causes of these diseases are known, fundamental treatments have not been established, and specific drugs are expected to be developed. Pyrrole imidazole polyamide (PIP) is a class of molecules that binds to the minor groove of the DNA duplex in a sequence-specific manner; because of this property, it shows promise in drug discovery applications. Earlier, it was reported that PIP designed to bind CAG/CTG repeat sequences suppresses the genes that cause triplet repeat diseases. In this study, we performed an X-ray crystal structure analysis of a complex of double-stranded DNA containing A-A mismatched base pairs and a cyclic-PIP that binds specifically to CAG/CTG sequences. Furthermore, the validity and characteristics of this structure were analyzed using in silico molecular modeling, ab initio energy calculations, gel electrophoresis, and surface plasmon resonance. With our direct observation using atomic force microscopy and DNA origami, we revealed that the PIP caused structural changes in the DNA strands carrying the expanded CAG/CTG repeat. Overall, our study provides new insight into PIP from a structural perspective.

Heteroatom-Promoted Polyhexagonal Saddle-Shaped Molecular Structures and their Supramolecular Coassembly with C60.

Molecules with curved architecture can exhibit unique optoelectronic properties due to the concave-convex π-surface. However, synthesizing negatively curved saddle-shaped aromatic systems has been challenging due to the internal structural strain. Herein, we report the facile synthesis of two polyhexagonal molecular systems, 1 and 2, with saddle shape geometry by judiciously varying the aromatic moiety, avoiding the harsh synthetic methods as that of heptagonal aromatic saddle systems. The unique geometry preferences of B, N, and S furnish suitable curvature to the molecules, featuring saddle shape. The saddle geometry also enables them to interact with fullerene C60 , and the supramolecular interactions of fullerene C60 with 1 and 2 modify their optoelectronic properties. Crystal structure analysis reveals that 1, with a small π-surface, forms a double columnar array of fullerenes in the solid state. In contrast, 2 with a large π-surface produces a supramolecular capsule entrapping two discrete fullerenes. The intermolecular interactions between B, N, S, and the aryl-π surface of the host and C60 guest are the stabilizing factors for creating these supramolecular structures. Comprehensive computational, optical, and Raman spectroscopic studies establish the charge transfer interactions between B-N doped heterocycle host and fullerene C60 guest.

Investigation of Hydrogen Embrittlement Effect on Microstructure Mechanical Properties and Fracture of Low-Carbon Steels

Investigation of Hydrogen Embrittlement Effect on Microstructure Mechanical Properties and Fracture of Low-Carbon Steels

An Asymmetric Coumarin-Anthracene Conjugate as Efficient Fullerene-Free Acceptor for Organic Solar Cells.

Asymmetric wide-band gap fullerene-free acceptors (FFAs) play a crucial role in organic solar cells (OSCs). Here, we designed and synthesized a simple asymmetric coumarin-anthracene conjugate named CA-CN with optical band gap of 2.1 eV in a single-step condensation reaction. Single crystal X-ray structure analysis confirms various multiple intermolecular non-covalent interactions. The molecular orbital energy levels of CA-CN estimated from cyclic voltammetry were found to be suitable for its use as an acceptor for OSCs. Binary OSCs fabricated using CA-CN as acceptor and PTB7-Th as the donor achieve a power conversion efficiency (PCE) of 11.13 %. We further demonstrate that the insertion of 20 wt % of CA-CN as a third component in ternary OSCs with PTB7-Th : DICTF as the host material achieved an impressive PCE of 14.91 %, an improvement of ~43 % compared to the PTB7-Th : DICTF binary device (10.38 %). Importantly, the ternary blend enhances the absorption coverage from 400 to 800 nm and improves the morphology of the active layer. The findings highlight the efficacy of an asymmetric design approach for FFAs, which paves the way for developing high-efficiency OSCs at low cost.

Supramolecular Assemblies in Mn(II) and Zn(II) Metal–Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies

Two new Mn(II) and Zn(II) metal–organic compounds of 1,10-phenanthroline and methyl benzoates viz. [Mn(phen)2Cl2]2-ClBzH (1) and [Zn(4-MeBz)2(2-AmPy)2] (2) (where 4-MeBz = 4-methylbenzoate, 2-AmPy = 2-aminopyridine, phen = 1,10-phenanthroline, 2-ClBzH = 2-chlorobenzoic acid) were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR, electronic) and single crystal X-ray diffraction techniques. The crystal structure analysis of the compounds revealed the presence of various non-covalent interactions, which provides stability to the crystal structures. The crystal structure analysis of compound 1 revealed the formation of a supramolecular dimer of 2-ClBzH enclathrate within the hexameric host cavity formed by the neighboring monomeric units. Compound 2 is a mononuclear compound of Zn(II) where flexible binding topologies of 4-CH3Bz are observed with the metal center. Moreover, various non-covalent interactions, such as lp(O)-π, lp(Cl)-π, C–H∙∙∙Cl, π-stacking interactions as well as N–H∙∙∙O, C–H∙∙∙O and C–H∙∙∙π hydrogen bonding interactions, are found to be involved in plateauing the molecular self-association of the compounds. The remarkable enclathration of the H-bonded 2-ClBzH dimer into a supramolecular cavity formed by two [Mn(phen)2Cl2] complexes were further studied theoretically using density functional theory (DFT) calculations, the non-covalent interaction (NCI) plot index and quantum theory of atoms in molecules (QTAIM) computational tools. Synergistic effects were also analyzed using molecular electrostatic potential (MEP) surface analysis.

Structural evolution and hydrogen storage properties of ScHn− (n = 10–20) clusters

An unbiased Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method combined with density functional theory (DFT) study was adopted to identify the ground state ScHn− (n = 10–20) isomers. We have performed a series of investigation of electronic properties, structural evolution, hydrogen storage properties of ScHn− (n = 10–20) clusters. Using time-dependent (TD-) DFT, the photoelectron spectra (PES) of the low-lying structures of ScHn− clusters have been simulated. The adsorption energies of ScHn− (n = 10–20) clusters are found in 2.52 eV-2.65 eV, and all hydrogen atoms are adsorbed on the Sc atom. Studied on the molecular orbitals and chemical bonds of the ScH12− cluster, it is found that the ScH12− cluster are mainly the interaction between the 3d atom orbital of Sc and the 1s atom orbital of H. The present study aims at novel nanomaterials for hydrogen storage.

Synthesis, crystal structure analysis, catalytic and biological activities of (H2en)3{V10O28}.6H2O. An improved refinement

The hybrid material, (H2en)3{V10O28}.6H2O (1), containing decavanadate units was synthesized by a wet chemistry method using ethylenediamine (en) as a structure-directing agent. It crystallizes in the monoclinic system, space group C2/c, with cell parameters (Å, °): a = 20.2028 (3), b = 17.0629 (3), c = 10.5541 (2), β= 104.2045 (16). The crystal structure forms a 3D framework of isolated [V10O28]6− monomers, ethylenediammonium cations, and H2O molecules linked through NH···O and OH···O hydrogen bonds. The Fourier transform infrared spectroscopy exhibits characteristic bands corresponding to decavanadate groups and organic molecules. The thermal decomposition steps of the hybrid compound show mainly the loss of the organic moieties and the water molecules. The decavanadate compound's catalytic activity was evaluated by oxidizing methylene blue (MB) with hydrogen peroxide. The biological activity of 1 yielded mediocre results.

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.

New Cocrystals of Ligustrazine: Enhancing Hygroscopicity and Stability.

Ligustrazine (TMP) is the main active ingredient extracted from Rhizoma Chuanxiong, which is used in the treatment of cardiovascular and cerebrovascular diseases, with the drawback of being unstable and readily sublimated. Cocrystal technology is an effective method to improve the stability of TMP. Three benzoic acid compounds including P-aminobenzoic acid (PABA), 3-Aminobenzoic acid (MABA), and 3,5-Dinitrobenzoic acid (DNBA) were chosen for co-crystallization with TMP. Three novel cocrystals were obtained, including TMP-PABA (1:2), TMP-MABA (1.5:1), and TMP-DNBA (0.5:1). Hygroscopicity was characterized by the dynamic vapor sorption (DVS) method. Three cocrystals significantly improved the hygroscopicity stability, and the mass change in TMP decreased from 25% to 1.64% (TMP-PABA), 0.12% (TMP-MABA), and 0.03% (TMP-DNBA) at 90% relative humidity. The melting points of the three cocrystals were all higher than TMP, among which the TMP-DNBA cocrystal had the highest melting point and showed the best stability in reducing hygroscopicity. Crystal structure analysis shows that the mesh-like structure formed by the O-H⋯N hydrogen bond in the TMP-DNBA cocrystal was the reason for improving the stability of TMP.

CeO2 nanoparticles modified screen-printed carbon electrode: Electrochemical sensing platform for sulfite determination in water samples

In the present work, the CeO2 nanoparticles (CeO2 NPs) were prepared by hydrothermal method and the crystal structure and morphology analysis were studied by using a series of characterizations. Then, the screen-printed carbon electrode (SPCE) modified with CeO2 NPs was employed to develop a simple and novel sensor for sulfite determination in water samples. The CeO2 NPs/SPCE showed significant current response for sulfite oxidation. The use of the developed sensor with differential pulse voltammetry (DPV) method provides a wide linear range for sulfite determination (0.08–870.0 µM) with a low limit of detection (LOD) (0.023 µM). Finally, the results determination of sulfite in water samples showed good recoveries between 96.7% and 102.7% with a relative standard deviation (RSD) less than 3.6%.

Oxidovanadium(V) complexes with tridentate hydrazone ligands as oxygen atom transfer catalysts

Four isostructural oxovanadium(V) complexes with hydrazone ligands have been synthesised, characterised, and evaluated as epoxidation and sulfoxidation catalysts. The reactions between [VO(acac)2] (acac– = acetylacetonate) and H2Ln (n = 1–4), precursors for monoanionic tridentate hydrazone ligands, afford complexes formulated as [VO(Ln)(bzh)·MeOH] (1–4) when bidentate benzohydroxamic acid (Hbzh) is included as a co-ligand. Single crystal X-ray structure analyses showed that complexes 1–3 have a distorted octahedral coordination geometry with an O5N coordination environment. Cyclic voltammetry showed that all complexes undergo two quasi-irreversible reduction peaks and a single irreversible oxidation peak. The bonding in 1 has been investigated by electronic structure calculations, and these data are discussed with respect to the electrochemical results. Complexes 1–4 were tested as catalysts for the epoxidation of cis-cyclooctene at 50 °C and sulfoxidation of methyl-p-tolylsulfide at room temperature using tert-butyl hydroperoxide (tBuOOH) and aqueous H2O2 as the terminal oxidants.

Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies.

This paper delves into the polymorphism of 2-[3-(trifluoromethyl)anilino]benzoic acid, commonly referred to as flufenamic acid (FA), a pharmaceutical agent employed in treating inflammatory conditions. The central focus of the study is on a newly unearthed solvatomorphic structure of FA in methanol (FAM), and a thorough comparison is conducted with the commercially available standard structure. Employing a comprehensive approach, including X-ray crystallography, Hirshfeld surface analysis, density functional theory (DFT), molecular docking, and molecular dynamics (MD) simulations, the research aims to unravel the structural and functional implications of solvatomorphism. The X-ray crystal structure analysis brings to light notable differences between the standard FA and solvatomorphic FAM, showcasing variations in intermolecular interactions and crystal packing. Key features such as hydrogen bonding, π···π stacking, and C-H···π interactions are identified as influential factors shaping the stability and conformation of the compounds. Hirshfeld surface analysis further quantifies the nature and contribution of intermolecular interactions, providing a comprehensive perspective on molecular stability. Density functional theory offers valuable electronic structure insights, highlighting disparities in frontier molecular orbitals between FA and FAM. Molecular docking studies against prostaglandin D2 11-ketoreductase explore potential drug interactions, unveiling distinct binding modes and hydrogen bonding patterns that shed light on how the solvatomorphic structure may impact drug-target interactions. In-depth molecular dynamics simulations over 100 ns investigate the stability of the protein-ligand complex, with root mean square deviation and root mean square fluctuation analyses revealing minimal deviations and affirming the stability of FAM within the active site of the target protein.

Development of Inhibitory Compounds for Metallo-beta-lactamase through Computational Design and Crystallographic Analysis.

Metallo-β-lactamases (MBL) deactivate β-lactam antibiotics through a catalytic reaction caused by two zinc ions at the active center. Since MBLs deteriorate a wide range of antibiotics, they are dangerous factors for bacterial multidrug resistance. In this work, organic synthesis, computational design, and crystal structure analysis were performed to obtain potent MBL inhibitors based on a previously identified hit compound. The hit compound comprised 3,4-dihydro-2(1H)-quinolinone linked with a phenyl-ether-methyl group via a thiazole ring. In the first step, the thiazole ring was replaced with a tertiary amine to avoid the planar structure. In the second step, we virtually modified the compound by keeping the quinolinone backbone. Every modified compound was bound to a kind of MBL, imipenemase-1 (IMP-1), and the binding pose was optimized by a molecular mechanics calculation. The binding scores were evaluated for the respective optimized binding poses. Given the predicted binding poses and calculated binding scores, candidate compounds were determined for organic syntheses. The inhibitory activities of the synthesized compounds were measured by an in vitro assay for two kinds of MBLs, IMP-1 and New Delhi metallo-β-lactamase (NDM-1). A quinolinone connected with an amine bound with methyl-phenyl-ether-propyl and cyclohexyl-ethyl showed a 50% inhibitory concentration of 4.8 μM. An X-ray crystal analysis clarified the binding structure of a synthesized compound to IMP-1. The δ-lactam ring of quinolinone was hydrolyzed, and the generated carboxyl group was coordinated with zinc ions. The findings on the chemical structure and binding pose are expected to be a base for developing MBL inhibitors.