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1.
Small ; 20(36): e2402263, 2024 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-38716785

RESUMEN

Zirconium-based metal-organic frameworks (Zr-MOFs) have emerged as one of the most studied MOFs due to the unlimited numbers of organic linkers and the varying Zr-oxo clusters. However, the synthesis of carboxylic acids, especially multitopic carboxylic acids, is always a great challenge for the discovery of new Zr-MOFs. As an alternative approach, the in situ "one-pot" strategy can address this limitation, where the generation of organic linkers from the corresponding precursors and the sequential construction of MOFs are integrated into one solvothermal condition. Herein, inspired by benzimidazole-contained compounds synthesized via reaction of aldehyde and o-phenylenediamine, tri-, tetra-, penta- and hexa-topic carboxylic acids and a series of corresponding Zr-MOFs can be prepared via the in situ "one-pot" method under the same solvothermal conditions. This strategy can be utilized not only to prepare reported Zr-MOFs constructed using benzimidazole-contained linkers, but also to rationally design, construct and realize functionalities of zirconium-pentacarboxylate frameworks guided by reticular chemistry. More importantly, in situ "one-pot" method can facilitate the discovery of new Zr-MOFs, such as zirconium-hexacarboxylate frameworks. The present study demonstrates the promising potential of benzimidazole-inspired in situ "one-pot" approach in the crystal engineering of structure- and property-specific Zr-MOFs, especially with the guidance of reticular chemistry.

2.
Small ; : e2405887, 2024 Sep 09.
Artículo en Inglés | MEDLINE | ID: mdl-39248647

RESUMEN

Covalent organic frameworks (COFs) have emerged as one of the most studied photocatalysts owing to their adjustable structure and bandgaps. However, there is limited research on regulating the light-harvesting capabilities of acceptor building blocks in donor-acceptor (D-A) isomer COFs with different bond orientations. This investigation is crucial for elucidating the structure-property-performance relationship of COF photocatalysts. Herein, a series of D-A isostructural COFs are synthesized with different imine bond orientations using benzothiadiazole and its derivatives-based organic building units. Extended light absorption is achieved in COFs with acceptor groups that have strong electron-withdrawing capacities, although this resulted a decreased hydrogen generation efficiency. Photocatalytic experiments indicated that dialdehyde benzothiadiazole-based COFs, HIAM-0015, exhibit the highest hydrogen generation rate (17.99 mmol g-1 h-1), which is 15 times higher than its isomer. The excellent photocatalytic performance of HIAM-0015 can be attributed to its fast charge separation and migration. This work provides insights into the rational design and synthesis of D-A COFs to achieve efficient photocatalytic activity.

3.
Small ; : e2405540, 2024 Aug 29.
Artículo en Inglés | MEDLINE | ID: mdl-39205545

RESUMEN

The establishment of reticular chemistry has significantly facilitated the development of porous materials, especially for metal-organic frameworks (MOFs). On the other hand, as an alternative approach, in situ "one-pot" strategy has been explored as a promising approach to constructing MOFs, in which the synthesis of organic linkers and the sequential construction of MOFs are integrated into one solvothermal condition. This strategy can efficiently avoid the limitations faced in the traditional construction method, such as time-consuming organic synthesis and multiple separation and purification. Herein, inspired by the reaction of aldehydes and o-phenylenediamine and deep structural analysis of UiO-68, a series of tetra-, hexa-, and octa-topic carboxylic acids are synthesized using 2',3'-diamino-[1,1':4',1'"-terphenyl]-4,4'"-dicarboxylic acid and di-, tri-, and tetra-topic aldehydes as precursor. Then nine multicarboxylate-based zirconium MOFs (Zr-MOFs) are successfully constructed via the combination of reticular chemistry and in situ "one-pot" strategy. The resultant Zr-MOFs can be regarded as the partial face decoration of UiO-68. More importantly, the emission properties of resultant Zr-MOFs can be well controlled using aldehydes with tunable electronic structures. This work provides a new path to rational design and construction of porous materials with specific structures guided by reticular chemistry and conducted using in situ "one-pot" strategy.

4.
Chem Rev ; 122(19): 15356-15413, 2022 10 12.
Artículo en Inglés | MEDLINE | ID: mdl-35750326

RESUMEN

Recent years have witnessed promising artificial intelligence (AI) applications in many disciplines, including optics, engineering, medicine, economics, and education. In particular, the synergy of AI and meta-optics has greatly benefited both fields. Meta-optics are advanced flat optics with novel functions and light-manipulation abilities. The optical properties can be engineered with a unique design to meet various optical demands. This review offers comprehensive coverage of meta-optics and artificial intelligence in synergy. After providing an overview of AI and meta-optics, we categorize and discuss the recent developments integrated by these two topics, namely AI for meta-optics and meta-optics for AI. The former describes how to apply AI to the research of meta-optics for design, simulation, optical information analysis, and application. The latter reports the development of the optical Al system and computation via meta-optics. This review will also provide an in-depth discussion of the challenges of this interdisciplinary field and indicate future directions. We expect that this review will inspire researchers in these fields and benefit the next generation of intelligent optical device design.


Asunto(s)
Inteligencia Artificial , Óptica y Fotónica
5.
Biochem Genet ; 2024 Jul 24.
Artículo en Inglés | MEDLINE | ID: mdl-39048769

RESUMEN

Esophageal cancer (EC), a prevalent malignancy, has a high incidence and mortality. X-ray repair cross complementing 2 (XRCC2) functions on DNA damage and repair that works the progression of various cancers. Nevertheless, the role and mechanism of XRCC2 remain unknown in EC. The XRCC2 expression was examined by reverse transcription quantitative polymerase chain reaction and western blot. The function of XRCC2 in EC were investigated through cell counting kit-8, colony formation, transwell, flow cytometry, chromatin immunoprecipitation, luciferase, and western blot experiments. Besides, the role of XRCC2 in EC was assessed by western blot and immunohistochemistry experiments after nude mice were injected with EC109 cells and treated with nab-paclitaxel. The XRCC2 expression was upregulated in EC. Knockdown of XRCC2 diminished cell viability, and the number of colonies, migration cells and invasion cells of KYSE150 and EC109 cells. Silencing of XRCC2 diminished the cell viability of both two cells with a lower IC50, whereas boosted the apoptosis rate of both cells with the treatment of albumin-paclitaxel. All these outcomes were reverse with the upregulation of XRCC2 in both two cells. Mechanically, XRCC2 was transcriptionally regulated by specificity protein 1 (SP1), and silencing of SP1 inhibited the cell growth of EC. In vivo, transfection of shXRCC2 with or without albumin-paclitaxel treatment both decreased the tumor size and weight, as well as the expression of XRCC2 and Ki-67 in xenografted mice. XRCC2 transcriptionally regulated by SP2 promoted proliferation, migration, invasion, and chemoresistance of EC cells.

6.
Angew Chem Int Ed Engl ; : e202416286, 2024 Sep 20.
Artículo en Inglés | MEDLINE | ID: mdl-39305074

RESUMEN

Organic linker-based luminescent metal-organic frameworks (LMOFs) have received extensive attention due to their promising applications in chemical sensing, energy transfer, solid-state-lighting and heterogeneous catalysis. Benefiting from the virtually unlimited emissive organic linkers and the intrinsic advantages of MOFs, significant progress has been made in constructing LMOFs with specific emission behaviors and outstanding performances. Among these reported organic linkers, 2,1,3-benzothiadiazole and its derivatives, as unique building units with tunable electron-withdrawing abilities, can be used to synthesize numerous emissive linkers with a donor-bridge-acceptor-bridge-donor type structure. These linkers were utilized to coordinate with different metal nodes, forming LMOFs with diverse underlying nets and optical properties. In this Minireview, 2,1,3-benzothiadiazole and its derivative-based organic linkers and their corresponding LMOFs are summarized with which an emission library is built between the linker structures and the emission behaviors of constructed LMOFs. In particular, the preparation of LMOFs with customized emission properties ranging from deep-blue to near-infrared and sizes from dozens to hundreds of nanometers is discussed in detail. The applications of these LMOFs, including chemical sensing, energy harvesting and transfer, and catalysis, are then highlighted. Key perspectives and challenges for the future development of LMOFs are also addressed.

7.
Angew Chem Int Ed Engl ; : e202414026, 2024 Sep 18.
Artículo en Inglés | MEDLINE | ID: mdl-39291884

RESUMEN

Organic linker-based luminescent metal-organic frameworks (LMOFs) have received extensive studies due to the unlimited species of emissive organic linkers and tunable structure of MOFs. However, the multiple-step organic synthesis is always a great challenge for the development of LMOFs. As an alternative strategy, in situ "one-pot" strategy, in which the generation of emissive organic linkers and sequential construction of LMOFs happen in one reaction condition, can avoid time-consuming pre-synthesis of organic linkers. In the present work, we demonstrate the successful utilization of in situ "one-pot" strategy to construct a series of LMOFs via the single-site modification between the reaction of aldehydes and o-phenylenediamine-based tetratopic carboxylic acid. The resultant MOFs possess csq topology with emission covering blue to near-infrared. The nanosized LMOFs exhibit excellent sensitivity and selectivity for tryptophan detection. In addition, two component-based LMOFs can also be prepared via the in situ "one-pot" strategy and used to study energy transfer. This work not only reports the construction of LMOFs with full-color emissions, which can be utilized for various applications, but also indicates that in situ "one-pot" strategy indeed is a useful and powerful method to complement the traditional MOFs construction method for preparing porous materials with tunable functionalities and properties.

8.
Small ; 19(11): e2205926, 2023 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-36470653

RESUMEN

Perovskite solar cells (PSCs) have grabbed much attention of researchers owing to their quick rise in power conversion efficiency (PCE). However, long-term stability remains a hurdle in commercialization, partly due to the inclusion of necessary hygroscopic dopants in hole transporting materials, enhancing the complexity and total cost. Generally, the efforts in designing dopant-free hole transporting materials (HTMs) are devoted toward small molecule and polymeric HTMs, where small molecule based HTMs (SM-HTMs) are dominant due to their reproducibility, facile synthesis, and low cost. Still, the state-of-art dopant-free SM-HTM has not been achieved yet, mainly because of the knowledge gap between device engineering and molecular designs. From a molecular engineering perspective, this article reviews dopant-free SM-HTMs for PSCs, outlining analyses of chemical structures with promising properties toward achieving effective, low-cost, and scalable materials for devices with higher stability. Finally, an outlook of dopant-free SM-HTMs toward commercial application and insight into the development of long-term stability PSCs devices is provided.

9.
FASEB J ; 36(3): e22209, 2022 03.
Artículo en Inglés | MEDLINE | ID: mdl-35195302

RESUMEN

Cancerous Inhibitor of PP2A (CIP2A), an endogenous PP2A inhibitor, is upregulated and causes reactive astrogliosis, synaptic degeneration, and cognitive deficits in Alzheimer's disease (AD). However, the mechanism underlying the increased CIP2A expression in AD brains remains unclear. We here demonstrated that the DNA damage-related Checkpoint kinase 1 (ChK1) is activated in AD human brains and 3xTg-AD mice. ChK1-mediated CIP2A overexpression drives inhibition of PP2A and activates STAT3, then leads to reactive astrogliosis and neurodegeneration in vitro. Infection of mouse brain with GFAP-ChK1-AAV induced AD-like cognitive deficits and exacerbated AD pathologies in vivo. In conclusion, we showed that ChK1 activation induces reactive astrogliosis, degeneration of neurons, and exacerbation of AD through the CIP2A-PP2A-STAT3 pathway, and inhibiting ChK1 may be a potential therapeutic approach for AD treatment.


Asunto(s)
Enfermedad de Alzheimer/metabolismo , Autoantígenos/metabolismo , Quinasa 1 Reguladora del Ciclo Celular (Checkpoint 1)/metabolismo , Gliosis/metabolismo , Proteínas de la Membrana/metabolismo , Animales , Astrocitos/metabolismo , Autoantígenos/genética , Células Cultivadas , Quinasa 1 Reguladora del Ciclo Celular (Checkpoint 1)/genética , Proteína Ácida Fibrilar de la Glía/metabolismo , Células HEK293 , Humanos , Proteínas de la Membrana/genética , Ratones , Ratones Endogámicos C57BL , Neuronas/metabolismo , Proteína Fosfatasa 2/metabolismo , Ratas , Ratas Sprague-Dawley , Factor de Transcripción STAT3/metabolismo , Transducción de Señal
10.
Inorg Chem ; 62(20): 7617-7621, 2023 May 22.
Artículo en Inglés | MEDLINE | ID: mdl-37171080

RESUMEN

Luminescent metal-organic frameworks (MOFs) are emerging as one of several promising materials to study light-harvesting and energy-transfer processes. However, it is still a big challenge to tune and direct energy transfer in luminescent MOFs-based light-harvesting system. Herein, a series of new light-harvesting zinc-based luminescent MOFs with seh underlying topology were reported by successfully integrating 2,1,3-benzothiadiazole and its derivative-based carboxylic acids and pyridine-contained linkers into one structure. The strong spectra overlap between the emission and absorption spectra of carboxylic acids and pyridine-type linkers afforded an ideal platform to realize efficient energy transfer from the blue to near-infrared range. This work provides a novel approach to the rational design and synthesis of MOFs-based multicomponent light-harvesting materials with tunable energy transfer to mimic natural photosynthetic processes.

11.
Phys Chem Chem Phys ; 25(11): 8090-8102, 2023 Mar 15.
Artículo en Inglés | MEDLINE | ID: mdl-36876722

RESUMEN

O-N-Acetylglucosamine transferase (OGT) can catalyze the O-GlcNAc modification of thousands of proteins. The holoenzyme formation of OGT and adaptor protein is the precondition for further recognition and glycosylation of the target protein, while the corresponding mechanism is still open. Here, static and dynamic schemes based on statistics can successfully screen the feasible identifying, approaching, and binding mechanism of OGT and its typical adaptor protein p38α. The most favorable interface, energy contribution of hotspots, and conformational changes of fragments were discovered. The hydrogen bond interactions were verified as the main driving force for the whole process. The distinct characteristic of active and inactive p38α is explored and demonstrates that the phosphorylated tyrosine and threonine will form strong ion-pair interactions with Lys714, playing a key role in the dynamic identification stage. Multiple method combinations from different points of view may be helpful for exploring other systems of the protein-protein interactions.


Asunto(s)
Simulación de Dinámica Molecular , N-Acetilglucosaminiltransferasas , N-Acetilglucosaminiltransferasas/química , N-Acetilglucosaminiltransferasas/metabolismo , Especificidad por Sustrato , Glicosilación , Proteínas Adaptadoras Transductoras de Señales/metabolismo , Acetilglucosamina/metabolismo
12.
Nano Lett ; 22(3): 1151-1158, 2022 Feb 09.
Artículo en Inglés | MEDLINE | ID: mdl-35077182

RESUMEN

Bi4I4 belongs to a novel family of quasi-one-dimensional (1D) topological insulators (TIs). While its ß phase was demonstrated to be a prototypical weak TI, the α phase, long thought to be a trivial insulator, was recently predicted to be a rare higher order TI. Here, we report the first gate tunable transport together with evidence for unconventional band topology in exfoliated α-Bi4I4 field effect transistors. We observe a Dirac-like longitudinal resistance peak and a sign change in the Hall resistance; their temperature dependences suggest competing transport mechanisms: a hole-doped insulating bulk and one or more gate-tunable ambipolar boundary channels. Our combined transport, photoemission, and theoretical results indicate that the gate-tunable channels likely arise from novel gapped side surface states, two-dimensional (2D) TI in the bottommost layer, and/or helical hinge states of the upper layers. Markedly, a gate-tunable supercurrent is observed in an α-Bi4I4 Josephson junction, underscoring the potential of these boundary channels to mediate topological superconductivity.

13.
Molecules ; 28(23)2023 Nov 30.
Artículo en Inglés | MEDLINE | ID: mdl-38067607

RESUMEN

The construction of hybrid junctions remains challenging for the rational design of visible light-driven photocatalysts. Herein, In2S3/CdS/N-rGO hybrid nanosheets were successfully prepared via a one-step pyrolysis method using deep eutectic solvents as precursors. Benefiting from the surfactant-free pyrolysis method, the obtained ultrathin hybrid nanosheets assemble into stable three-dimensional self-standing superstructures. The tremella-like structure of hybrid In2S3/N-rGO exhibits excellent photocatalytic hydrogen production performance. The hydrogen evolution rate is 10.9 mmol·g-1·h-1, which is greatly superior to CdS/N-rGO (3.7 mmol·g-1·h-1) and In2S3/N-rGO (2.6 mmol·g-1·h-1). This work provides more opportunities for the rational design and fabrication of hybrid ultrathin nanosheets for broad catalytic applications in sustainable energy and the environment.

14.
Angew Chem Int Ed Engl ; 62(35): e202308506, 2023 Aug 28.
Artículo en Inglés | MEDLINE | ID: mdl-37416970

RESUMEN

The development of nanoscaled luminescent metal-organic frameworks (nano-LMOFs) with organic linker-based emission to explore their applications in sensing, bioimaging and photocatalysis is of great interest as material size and emission wavelength both have remarkable influence on their performances. However, there is lack of platforms that can systematically tune the emission and size of nano-LMOFs with customized linker design. Herein two series of fcu- and csq-type nano-LMOFs, with precise size control in a broad range and emission colors from blue to near-infrared, were prepared using 2,1,3-benzothiadiazole and its derivative based ditopic- and tetratopic carboxylic acids as the emission sources. The modification of tetratopic carboxylic acids using OH and NH2 as the substituent groups not only induces significant emission bathochromic shift of the resultant MOFs, but also endows interesting features for their potential applications. As one example, we show that the non-substituted and NH2 -substituted nano-LMOFs exhibit turn-off and turn-on responses for highly selective and sensitive detection of tryptophan over other nineteen natural amino acids. This work sheds light on the rational construction of nano-LMOFs with specific emission behaviours and sizes, which will undoubtedly facilitate their applications in related areas.

15.
J Am Chem Soc ; 144(9): 3766-3770, 2022 Mar 09.
Artículo en Inglés | MEDLINE | ID: mdl-35089033

RESUMEN

We demonstrate the assembly of a mononuclear metal center, a hexanuclear cluster, and a V-shaped, trapezoidal tetracarboxylate linker into a microporous metal-organic framework featuring an unprecedented 3-nodal (4,4,8)-c lyu topology. The compound, HIAM-302, represents the first example that incorporates both a primary building unit and a hexanuclear secondary building unit in one structure, which should be attributed to the desymmetrized geometry of the organic linker. HIAM-302 possesses optimal pore dimensions and can separate monobranched and dibranched alkanes through selective molecular sieving, which is of significant value in the petrochemical industry.

16.
J Am Chem Soc ; 144(48): 22170-22177, 2022 12 07.
Artículo en Inglés | MEDLINE | ID: mdl-36416791

RESUMEN

Herein, we demonstrate the successful utilization of reticular chemistry as an excellent designing strategy for the deliberate construction of a zirconium-tetracarboxylate metal-organic framework (MOF) inspired by the Olympic rings. HIAM-4017, with an unprecedented (4,8)-c underlying net topology termed jcs, was developed via insightful reconstruction of the rings and judicious design of a nonsymmetric organic linker. HIAM-4017 exhibits high porosity and excellent chemical and thermal stability. Furthermore, excited-state intramolecular proton transfer (ESIPT) was achieved in an isoreticular MOF, HIAM-4018, with a large Stokes shift of 155 nm as a result of introducing the hydroxyl group to the linker skeleton to induce OH···N interactions. Such interactions were analyzed thoroughly by employing the time-dependent density functional theory (TD-DFT). Because of their good thermal and chemical stability, and strong luminescence, nanosized HIAM-4017 and HIAM-4018 were fabricated and used for Cr2O72- detection. Both MOFs demonstrate excellent sensitivity and selectivity. This work represents a neat example of building structure- and property-specific MOFs guided by reticular chemistry.


Asunto(s)
Estructuras Metalorgánicas , Teoría Funcional de la Densidad , Circonio , Luminiscencia , Porosidad
17.
Inorg Chem ; 61(20): 7980-7988, 2022 May 23.
Artículo en Inglés | MEDLINE | ID: mdl-35533367

RESUMEN

Metal-organic frameworks (MOFs) demonstrate strong potential for various important applications due to their well tunable structures and compositions through metal and organic linker engineering. As an effective approach, topology evolution by controlling linker conformation has received considerable attention, where solvents and acids have crucial effects on structural formation. However, a systematic study of such effects remains under investigated. Herein, we carried out a methodical study on the topology evolution in Zr-MOFs directed by solvothermal conditions with various combinations of three common solvents and six different acids. As a result, three Zr-MOFs with different topologies, scu (HIAM-4007), scp (HIAM-4008), and csq (HIAM-4009), were obtained using the same Zr6-cluster and tetratopic carboxylate linker, in which structure diversity shows significant influence on their corresponding photoluminescence quantum yields. Further experiments revealed that the acidity of acids and the basicity of solvents strongly influenced the linker conformation in the resultant MOFs, leading to the topology evolution. Such a solvent- and acid-assisted topology evolution represents a general approach that can be used with other tetratopic carboxylate linkers to realize structural diversity. The present work demonstrates an effective structure designing strategy by controlling synthetic conditions, which may prove to be powerful for customized synthesis of MOFs with specific structure and functionality.


Asunto(s)
Estructuras Metalorgánicas , Circonio , Estructuras Metalorgánicas/química , Solventes , Circonio/química
18.
Inorg Chem ; 61(43): 17109-17114, 2022 Oct 31.
Artículo en Inglés | MEDLINE | ID: mdl-36254837

RESUMEN

Metal-organic frameworks (MOFs) exhibit strong potential for applications in molecular adsorption and separation because of their highly tunable structures and large specific surface areas and have also been used for iodine capture. However, most works on MOF-based iodine capture focus on the adsorption capacity while taking little consideration of the capture rate and efficiency. Herein, we report the design of a saddle-shaped tetratopic carboxylic acid containing four thiophene groups (H4COTTBA) and the synthesis of a 4,8-connected flu-type zirconium MOF (HIAM-4014) using this linker. HIAM-4014 exhibits highly efficient iodine capture. The large cagelike pore structure, OH- groups on the unsaturated Zr6 clusters, electron-rich nature of the thiophene group in the linker, and high surface area are all attributed to the tetrahedral geometry of H4COTTBA, which endows HIAM-4014 with a relatively high iodine adsorption capacity of 2.50 g/g within 2 h and an equilibrium adsorption capacity of 2.68 g/g after 5 h. Coupled with a high elution ratio and great recyclability, HIAM-4014 is a good candidate for the efficient removal of waste iodine.

19.
Inorg Chem ; 61(8): 3363-3367, 2022 Feb 28.
Artículo en Inglés | MEDLINE | ID: mdl-34931814

RESUMEN

Herein, we demonstrate that linker installation (LI) through postsynthesis is an effective strategy to insert emissive second linkers into single-linker-based metal-organic frameworks (MOFs) to tune the emission properties of multicomponent MOFs. Full-color emission, including white-light emission, can be achieved via such a LI process.

20.
Phys Chem Chem Phys ; 24(22): 13806-13823, 2022 Jun 08.
Artículo en Inglés | MEDLINE | ID: mdl-35612608

RESUMEN

Lysine-Specific Demethylase 1 (LSD1) is a typical histone-specific demethylase, which plays an important role in protein methylation modification. It is a member of the amine oxidase family (MAO) that specifically removes methyl groups from monomethylated H3K4, dimethylated H3K4 and H3K9 sites associated with tumorigenesis. Phenylcyclopropylamine derivatives are a class of specific LSD1 inhibitors, drawing attention due to their high efficiency. Here, extensive molecular dynamics (MD) simulations are combined with a three-dimensional quantitative structure-activity relationship (3D-QSAR) in order to design a new phenylcyclopropylamine inhibitor from multiple perspectives. In a ligand-oriented point of view, a 3D-QSAR model with comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) can be built based on the 55 phenylcyclopropylamine compounds targeting LSD1 obtained experimentally. The aromatic and piperazine rings are identified as the potential key groups regulating the activity of the compounds. In an interaction-oriented view, the representative compound is defined with the highest inhibitory efficiency. The binding and delivery mechanism and conformational dependence of activity, including channel and dynamic properties, are studied using RAMD and umbrella sampling technologies. The direct hydrogen bond and conjugated interactions are identified as a major driving force in this procedure. The dominant region of the phenylcyclopropylamine influences the free energy and detects the key residues in recognition and delivery. On the basis of both the ligand and interaction, a series of new inhibitor structures were designed, and two of them showed better efficiency. In order to select the inhibitor with a longer residence time, a comparison is conducted between the designed inhibitors and the experimentally obtained inhibitor from the perspective of static binding and dynamic delivery properties. This work creates new guidance for the phenylcyclopropylamine inhibitor design of LDS1 by combining the ligand and receptor, considering both static and dynamic properties. This scheme could be applied in other inhibitor design systems.


Asunto(s)
Inhibidores Enzimáticos , Lisina , Inhibidores Enzimáticos/química , Inhibidores Enzimáticos/farmacología , Histona Demetilasas/química , Histona Demetilasas/metabolismo , Ligandos , Lisina/metabolismo , Relación Estructura-Actividad Cuantitativa
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