Molecular Structures Of Complexes Research Articles

A Brief Review of Radiolabelling Nucleic Acid-Based Molecules for Tracking and Monitoring.

The rise of nucleic acid-based therapeutics continues apace. At the same time, the need for radiolabelled oligonucleotides for determination of spatial distribution is increasing. Complex molecular structures with mostly multiple charges and low solubility in organic solvents increase the challenge of integrating radionuclides. In preclinical research, it is important to understand the fate of new drug candidates in biodistribution studies, target binding or biotransformation studies. Depending on a specific question, the selection of a respective radiolabelling strategy is crucial. Radiometals for molecular imaging with positron emission tomography or single-photon computed tomography generally require an attached chelating agent for stable complexation of the metal with the oligonucleotide, whereas labelling using carbon-11/-14 or tritium allows incorporation of the radioisotope into the native structure without altering it. Moreover, the suitability of direct radiolabelling of the oligonucleotide of interest or indirect radiolabelling, for example, by a two-step pretargeting approach, for the study design requires consideration. This review focuses on the challenges of radiolabelling nucleic acid-based molecules with beta-plus, gamma and beta-minus emitters and their use for tracking and monitoring.

Exploring the Critical Role of Tight Junction Proteins in Kidney Disease Pathogenesis.

Kidney disease poses a significant global health challenge, marked by a rapid decline in renal function due to a variety of causative factors. A crucial element in the pathophysiology of kidney disease is the dysregulation of epithelial cells, which are vital components of renal tissue architecture. The integrity and functionality of these cells are largely dependent on tight junctions (TJ) proteins, complex molecular structures that link adjacent epithelial cells. These TJ not only confer cellular polarity and maintain essential barrier functions but also regulate epithelial permeability. TJ proteins are pivotal in their traditional role at cell junctions and in their non-junctional capacities. Recent research has shifted the perception of these proteins from mere structural elements to dynamic mediators of kidney disease, playing significant roles in various renal pathologies. This review explores the multifaceted roles of TJ proteins, focusing on their functions both within and external to the renal epithelial junctions. It highlights how these proteins contribute to mechanisms underlying kidney disease, emphasizing their impact on disease progression and outcomes. TJ proteins have emerged as significant players in the field of nephrology, not only for their structural role but also for their regulatory functions in disease pathology. Their dual roles in maintaining epithelial integrity and mediating pathological processes make them promising therapeutic targets for kidney disease. Understanding the intricate contributions of TJ proteins in kidney pathology offers potential for novel therapeutic strategies, aiming to modulate these proteins to halt or reverse the progression of kidney disease.

Enantioselective Synthesis of Azatricycles via Post-Ugi Cyclizations.

We report a new method to create enantioenriched azatricycles using chiral α-amino acids in a two-step process after an Ugi reaction. Amino acids are great building blocks for making pure chiral molecules. Using chiral natural molecules in multicomponent reactions (MCRs) helps increase their variety by adding new chiral centers. The Ugi reaction, discovered by Ivar Karl Ugi in 1959, is a versatile MCR that helps create complex molecular structures and natural products through additional transformations called post-Ugi modifications. Designing these modifications requires selecting the right amine, acid, aldehyde/ketone, and isocyanide. Amino acids, with their primary amine and carboxylic acid groups and a pre-existing chiral center, are ideal for making diverse and selective post-Ugi modifications. Our method uses ipso-cyclization and aza-Michael cyclization with hypervalent iodine to create various azaspirotricyclic structures with high stereocontrol. This approach works well with different substrates and shows promise for further development in drug discovery.

Synergy between biphenyl mesomorphic structure and organic crystal phenazine for improving the intrinsic thermal conductivity of epoxy

The inherent low intrinsic thermal conductivity of epoxy resin severely restricts its potential application, making it difficult to meet the growing demand of energy, electrical and electronic technologies. The liquid crystal epoxy resin, which is wildly employed to improve the intrinsic thermal conductivity of epoxy resin, is constrained by its complex molecular structure design and synthesis procedures. In this work, the rigid group of 4,4’-dihydroxybiphenyl was introduced into the main chain of epoxy resin by ring-opening polymerization (ROP) to change the molecular structure of epoxy resin. The introduction of biphenyl groups enhances the orderliness of molecular structure and forms hydrogen bonds between molecules, which further enhances the transport of intramolecular phonons. The thermal conductivity of the graft modified epoxy resin (GMR) after DDM curing is 0.30 W·m-1·K-1. After adding of organic crystal phenazine (PNE) to the GMR matrix, the inherent strong crystallization behaviors of PNE can accelerate the regularity arrangement of rigid groups in GMR, and promote the nucleation and crystallization process of GMR/PNE. The thermal conductivity of GMR/PNE after DDM curing can reach 0.33 W·m-1·K-1. It is 165% of the thermal conductivity of traditional epoxy resin, which is 0.2 W·m-1·K-1. This study will provide a new method to improve the intrinsic thermal conductivity of polymer materials.

The Chemistry of Levulinic Acid: Its Potential in the Production of Biomass‐based Chemicals

Biomass has been identified as the ultimate sustainable resource for all carbon‐based consumer products of the chemical industries in the future. Its catalytic conversion leads to the formation of various platform chemicals that could partially or even fully replace the fossil‐based building blocks that have been currently used in synthetic chemical processes. Among these compounds, levulinic acid (LA) has been recognized as a member of the "Top Value Added Chemicals from Biomass" and has attracted significant attention since the seminal paper reported by Werpy and Petersen in 2004. This review summarizes the properties, recent advances, and developments in the chemistry of levulinic acid. The production of LA from both plant and animal‐based carbohydrate feedstocks via 5‐hydroxymethylfurfural or furfuryl alcohol is discussed from a mechanistic perspective, highlighting intrinsic molecular‐level limitations to LA formation. The efficiencies of recently developed catalytic systems are also summarized and compared. Furthermore, the conversion of LA into high‐value‐added downstream chemicals, including its role in the synthesis of complex molecular structures, is overviewed. This section discussed the reactions of LA in the points of view of its various transformations on carbonyl‐, carboxy‐, methyl‐, and methylene functional groups. The reactions of these functionalities with C‐ ,N‐, O‐, and S‐nucleophiles, alcohols, amines, organometallic reagents, oxygen etc. were thematically summarized. Our review also outlooks to highlight the challenges and opportunities associated with the extensive research area of organic chemistry of levulinic acid.

Advancements in Inverse-Electron-Demand Diels–Alder Cycloaddition of 2-Pyrones: Mechanisms, Methodologies

The Diels-Alder (DA) cycloaddition is well-known for its effectiveness in synthesizing natural products and multifunctional materials. This article specifically explores the inverse-electron-demand Diels-Alder (IEDDA) cycloaddition involving 2-pyrones, which display ambiphilic properties due to their unique electronic characteristics. We investigate the mechanisms underlying IEDDA, with a focus on how electron-donating and electron-withdrawing substituents influence reactivity and product selectivity. Various methodologies are reviewed, encompassing non-catalytic and catalytic approaches. Special attention is given to advancements in microwave-assisted techniques and high-pressure conditions, which enhance both reaction efficiency and selectivity. Additionally, the synthesis of chiral bridged bicyclic lactones from substituted 2-pyrones is examined, illustrating their versatility in organic synthesis. This review underscores the significance of IEDDA cycloaddition in pioneering new synthetic routes for building complex molecular structures.

Iodine-Catalyzed Carbonyl-Alkyne Metathesis Reactions.

The reaction between aldehydes or ketones and alkynes-the carbonyl-alkyne metathesis-constitutes a very useful strategy for the synthesis of α,β-unsaturated carbonyls. We now demonstrate that iodine is a highly efficient catalyst for both the intra- and intermolecular metathesis reaction in very small concentrations (0.1-1 mol %). Our protocol outperforms other catalytic systems, is operationally very simple, cheap, metal-free, and tolerates a large variety of functional groups (e. g., -CN, -CO2Me, -Br, -OH) at very low catalyst loadings. We can furthermore show that iodine-catalyzed carbonyl-alkyne metatheses can be combined with other iodine-catalyzed reactions in one-pot procedures to afford larger and more complex molecular structures. Finally, our mechanistic studies indicate that the iodonium ion is the active catalyst under the reaction conditions.

The Role of the Working Fluid and Non-Ideal Thermodynamic Effects on Performance of Gas Lubricated Bearings

Abstract Small-scale turbomachinery operating at high rotational speed is a key technology for increasing the power density of energy and propulsion systems. A notable example is the turbine of an organic Rankine cycle turbogenerator for thermal recuperation from prime engines and industrial processes. Such systems typically operate with organic compounds characterized by complex molecular structures, to allow the design of efficient fluid machinery and flexibility in matching the heat source and sink temperature profiles. Gas bearings are considered advantageous compared to traditional oil-lubricated rolling element bearings for supporting the turbine rotor, enabling greater machine compactness and reduced complexity, and to avoid contamination of the working fluid. In certain operating conditions, however, the lubricant of the bearing is in thermodynamic states near the saturated vapor line or in the vicinity of the fluid critical point whereby non-ideal effects are relevant and may affect bearing performance. This work investigates the physics of thin film flows in gas bearings operating with fluids made by complex molecules. The influence of non-ideal thermodynamic effects on gas bearing performance is discussed by analysis of the fluid bulk modulus. Reduced values of the non-dimensional bulk modulus near the critical point or saturated vapor line decrease bearing performance. The main parameter characterizing the influence of molecular complexity on bearing performance is shown to be the acentric factor. For complex fluids with large acentric factors, the impact of non-ideal thermodynamic effects on non-dimensional bearing load capacity and rotor-dynamic characteristics is less pronounced.

New Active Ingredients for Sustainable Modern Chemical Crop Protection in Agriculture.

Today, the agrochemical industry faces enormous challenges to ensure the sustainable supply of high-quality food, efficient water use, low environmental impact, and the growing world population. The shortage of agrochemicals due to consumer perception, changing needs of farmers and ever-changing regulatory requirements is higher than the number of active ingredients that are placed on the market. The introduction of halogen atoms into an active ingredient molecule offers the opportunity to optimize its physico-chemical properties such as molecular lipophilicity. As early as 2010, around four-fifths of modern agrochemicals on the market contained halogen atoms. In addition, it becomes clear that modern agrochemicals have increasingly complex molecular structures with one or more stereogenic centers in the molecule. Today, almost half of modern agrochemicals are chiral molecules (herbicides, insecticides/acaricides/nematicides ≪ fungicides) and most of them consist of mixtures such as racemic mixtures of enantiomers, followed by mixtures of diastereomers and mixtures of pure enantiomers. Therefore, it is important that halogen-containing substituents or stereogenic centers are considered in the structural optimization of the active ingredients to ultimately develop sustainable agrochemicals in terms of efficacy, ecotoxicology, ease of use and cost-effectiveness.

Lanthanide Complexes with 1,4,7-Trimethyl-1,4,7-triazacyclononane

The reaction of 1,4,7-trimethyl-1,4,7-triazacyclononane with samarium, gadolinium, and terbium chloride tetrahydrofuranates gives mononuclear complexes [LnCl3(Me3tacn)(THF)n] (Me3tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane; Ln = Sm (I), Gd (II), n = 1; Ln = Tb (III), n = 0). The treatment of complexes I or II with 1,2,4-triphenylcyclopentadienyl potassium affords mono(cyclopentadienyl) complexes [CpPh3LnCl2(Me3tacn)] (CpPh3 = = 1,2,4-triphenylcyclopentadienyl; Ln = Sm (IV), Gd (V)). Complexes IV and V are formed even when a twofold excess of CpPh3K is used. The molecular structure of complexes I–V was established by X-ray diffraction analysis (CCDC nos. 2299485 (I), 2299487 (II), 2299486 (III), 2305352 (IV), 2306051 (V)).

Ruthenium methoxy and ruthenium vinylidene complexes featuring dithiocarbamate ligands

Treatment of [(Me3tacn)RuIII(κ2-S2CNR2)Cl]PF6 (Me3tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane) with methanol in the presence of zinc powder in air afforded four ruthenium methoxy complexes [(Me3tacn)RuIII(κ2-S2CNR2)(OCH3)]PF6 (R = Me 1, Et 2, nPr 3, iPr 4). Further reactions of complexes 1–4 and phenylacetylene gave four ruthenium vinylidene complexes [(Me3tacn)(κ2-S2CNR2)Ru=C=CHPh]PF6 (R = Me 5, Et 6, nPr 7, iPr 8). Molecular structures of complexes 1, 2, 3, 6, 7 and 8 were established by single crystal X-ray diffraction analysis. Moreover, all complexes were characterized by infrared, UV–vis, fluorescence and mass spectrometry, and their electrochemical properties were also investigated. The visible-light-induced catalytic properties of complexes 5–8 for H2 evolution by water splitting were explored.

Synthesis, characterization and computational studies of the triangle shape complex of silver nitrate with 2-amino-1,3,4-thiadiazole

A new mononuclear salt-like silver(I) complex [AgL3]NO3 (Complex 1), which was readily fabricated from 2-amino-1,3,4-thiadiazole (L), is reported. Complex 1 was analyzed by elemental analysis, FT-IR and UV–vis spectroscopy, and single crystal X-ray diffraction. Intermolecular contacts for the cation [AgL3]+ in the crystal structure of Complex 1 were examined using the Hirshfeld surface analysis. The DFT-based calculations were additionally applied to reveal electronic features of Complex 1. The molecular structure of Complex 1 exhibits a mononuclear planar cation [AgL3]+ of the triangle shape with three ligands L being monocoordinated through thiadiazole the nitrogen atom, located at the third position. Two cations [AgL3]+, which, in turn, are stabilized by three NH⋯N hydrogen bonds, are stacked through a rich variety of noncovalent interactions formed by the thiadiazole π-system, yielding a supramolecular dimer {[AgL3]2}2+. These dimers are linked through Ag⋯Ag interactions with the formation of a 1D supramolecular cationic pillar {[AgL3]n}n+. A solution of Complex 1 in EtOH absorbs in the UV region due to intraligand transitions within L. Theoretical calculations revealed a strong electrophilic nature of the optimized structure of Complex 1.

Production characteristics in initial pyrolysis of lignin based on reactive molecular dynamics simulations

Abstract Carbonization, direct liquefaction, and gasification, which are based on pyrolysis reactions, have been proposed as efficient technologies for energy recovery from biomass resources. However, modeling pyrolysis reactions of biomass with complex molecular structures is challenging, and numerical analysis methods that consider product compositions have not yet been established. In this study, molecular dynamics simulations were performed using LAMMPS, with the force field parameterized using ReaxFF. A molecular model based on Adler softwood lignin was created. The atomic trajectories were analyzed to identify the products of the pyrolysis process, and changes over time in inorganic gas, organic gas (C1-C4), light tar (C5-C14), heavy tar (C15-C39), and char (C40+) during the initial pyrolysis of lignin were investigated. The distribution of compositions formed and the formation behavior of typical low-molecular-weight components (such as formaldehyde and methanol) and inorganic gases from lignin were evaluated. The characteristics of the products in the initial pyrolysis of lignin, as analyzed from the molecular dynamics simulations, were based on the functional groups in the molecular model of lignin. Furthermore, similarities with the product compositions identified in experiments were also confirmed.

Development of polarizable and hydration-focused water models for the Martini 3 force field

Coarse-grained simulations have been increasingly employed in many fields of molecular chemistry. These models enable the evaluation of complex molecular structures by simplifying their description compared to all-atoms models. Specifically, the Martini 3 force field has been developed to describe biomolecular structures such as proteins, lipids, and carbohydrates. Their “building block” approach has been successfully used in modeling complex systems ranging from carbohydrate solutions, biological membranes, and even deep eutectic solvents. However, one main issue arises when considering interfacial systems: water is represented as a single particle with no effect of electrostatic interactions. In this work, we developed a polarizable water model for the Martini 3 force field, introducing charged particles to model the electrostatic interactions present in water systems accurately. Gaussian Processes were trained with simulation data for both bulk water and cross-interaction parameterization to consistently explore the parameter space and fine-tune our model to the target properties. The developed model showed good performance in reproducing the density and dielectric constant of bulk water. Regarding cross-interaction with other beads, two different sets of parameters were developed. The first, called the polarizable model, is parameterized to reproduce the hydration free energies of the original Martini 3 organic beads. This allows for a good description of free energies of transfer between water and organic phases, the main target property for the Martini 3 force field. The second, called the polarizable-hydration model, is parameterized to match the experimental hydration free energy of selected molecules. This allows for more accurate evaluation of hydration properties, which can be useful for water solutions. In particular, we show that the partitioning and interfacial behavior of nonionic surfactants is improved by the polarizable-hydration model when compared to the standard Martini 3 water model.

Construction of Mo/S/Ag Cluster Complexes from Dinuclear Molybdenum Precursors [R4N]2[(edt)2Mo2S2(μ‐S)2] (R = Et, nPr; edt = −SCH2CH2S−)

AbstractWe have demonstrated that complexes [(edt)2Mo2O2(μ‐S)2Ag2(dppm)2]·4CH3OH·DMF (2, edt = 1,2‐ethanedithiolate dianion, dppm = bis(diphenylphosphino)methane, DMF = N,N‐dimethylformamide) and [(μ‐Cl)2Ag4(μ3‐Cl)2(dppm)2]·4DMF (3), were generated by combining a dinuclear molybdenum precursor [Et4N]2[(edt)2Mo2S2(μ‐S)2] (1a) with two equimolar AgCl and dppm in a CH3OH‐DMF mixed solution. Treatment of complex 1a with one equimolar AgCl and DPEPhos in CH3OH and DMF mixed solutions, producing complex [Et4N][(edt)2Mo2S2(μ‐S)2Ag(DPEPhos)]·CH3OH (4, DPEPhos = bis(2‐diphenylphosphinophenyl)ether). Treatment of complex [nPr4N]2[(edt)2Mo2S2(μ‐S)2] (1b) with AgBr in acetonitrile followed by addition of (NH4)2S produced a dodecanuclear Mo–Ag–S cage cluster [nPr4N]2[{Mo2Ag2S2O2(edt)2}3(μ6‐S)]·1.5CH3CN (5). Complexes 2−5 have been characterized by infrared(IR), 1H NMR, UV‐vis, and fluorescence spectroscopies. Moreover, molecular structures of complexes 2−5 have been established by single‐crystal X‐ray crystallography.

Synthesis of Dinuclear Cobalt Silylene Complexes and Their Catalytic Activity for Alkene Hydrosilylation Reactions.

A novel dinuclear silylene cobalt complex [((Me3P)2Co)(PMe2)(CoCl(PMe3))(Si(NCH2PPh2)2C6H4)] (1) supported by the [PSi(silylene)P] ligand was prepared through the reaction of N-heterocyclic [PSiP] pincer ligand L1 (HSiCl(NCH2PPh2)2C6H4) with Co(PMe3)4. Complex [((Me3P)2Co)2(Si(NCH2PPh2)2C6H4)] (2) was formed through the reaction of complex 1 with MeLi. To the best of our knowledge, complexes 1 and 2 are the first examples of dinuclear silylene cobalt complexes supported by the [PSi(silylene)P] ligand. A new preligand L2 (SiCl2(NCH2PPh2)2C6H4) was synthesized, and the reaction of preligand L2 with Co(PMe3)4 afforded silyl cobalt complex [((Me3P)2Co)(SiCl(NCH2PPh2)2C6H4)] (3). The reaction of 3 with CO delivered cobalt carbonyl complex [((Me3P)(CO)Co)(Si(NCH2PPh2)2C6H4)]2O (4). The catalytic activity of cobalt complexes 1-4 on the hydrosilylation of alkenes was explored. Among the four complexes, complex 1 has the best catalytic activity. The catalytic process could be promoted with NaBHEt3 as an additive, and a complete conversion with an excellent selectivity of 98:2 (b/l) could be reached at 120 °C within 8 min for aryl alkenes. A possible catalytic cycle was proposed on the basis of the experimental results and literature reports, with a cobalt hydride complex as an active intermediate. The molecular structure of complexes 1-4 was determined by single-crystal X-ray diffraction analysis.

Applications of Long Short-Term Memory (LSTM) Networks in Polymeric Sciences: A Review.

This review explores the application of Long Short-Term Memory (LSTM) networks, a specialized type of recurrent neural network (RNN), in the field of polymeric sciences. LSTM networks have shown notable effectiveness in modeling sequential data and predicting time-series outcomes, which are essential for understanding complex molecular structures and dynamic processes in polymers. This review delves into the use of LSTM models for predicting polymer properties, monitoring polymerization processes, and evaluating the degradation and mechanical performance of polymers. Additionally, it addresses the challenges related to data availability and interpretability. Through various case studies and comparative analyses, the review demonstrates the effectiveness of LSTM networks in different polymer science applications. Future directions are also discussed, with an emphasis on real-time applications and the need for interdisciplinary collaboration. The goal of this review is to connect advanced machine learning (ML) techniques with polymer science, thereby promoting innovation and improving predictive capabilities in the field.

Pyrazolone-Based Zn(II) Complexes Display Antitumor Effects in Mutant p53-Carrying Cancer Cells.

The synthesis and characterization of nine Schiff bases of pyrazolone ligands HLn (n = 1-9) and the corresponding zinc(II) complexes 1-9 of composition [Zn(Ln)2] (n = 1-9) are reported. The molecular structures of complexes 2, 3, 4, 8, and 9 were determined by single-crystal X-ray diffraction analysis, highlighting in all cases a distorted tetrahedral geometry around the Zn(II) ion. Density functional theory studies are performed on both the HLn ligands and the derived complexes. A mechanism of dissociation and hydrolyzation of the coordinated Schiff base ligands is suggested, confirmed experimentally by powder X-ray diffraction study and photophysical studies. Complexes 1-9 were investigated in vitro as anticancer agents, along with mutant p53 (mutp53) protein levels in human cancer cell lines carrying R175H and R273H mutp53 proteins. Only those complexes with the highest Zn(II) ion release via dissociation have shown a significant cytotoxic activity with reduction of mutp53 protein levels.

Controlling the optoelectronic properties of nitrogen-doped carbon quantum dots using biomass-derived precursors in a continuous flow system

The synthesis of carbon quantum dots (CQDs) from high molecular weight biomass-derived precursors poses a significant challenge due to the complex molecular structures and low conversion efficiency. This work demonstrates a green, rapid, and sustainable continuous hydrothermal flow synthesis (CHFS) approach for nitrogen-doped carbon quantum dots (NCQDs) from various biomass-derived precursors, including high molecular weight polymeric sources like chitosan, lignin, and humic acid. We find that the precursor structure significantly impacts the size of the fabricated NCQDs and their optical properties. Citric acid, a low molecular weight precursor, yields NCQDs with excitation-independent emission, higher quantum yields, and low non-radiative losses, while NCQDs derived from polymeric precursors exhibit excitation-dependent, red-shifted, and lower efficiency emission. Theoretical calculations, performed to understand the configuration and distribution of nitrogen dopants within the NCQD structure, show that pyridinic and graphitic nitrogen atoms exhibit a strong preference to aggregate near the centre of the edge of the NCQD and not in the vertices nor in the graphitic core, thus affecting the HOMO and LUMO, bandgap, and light absorption and emission wavelengths. The life cycle assessment (LCA) analysis highlights the green and scalable advantages of the CHFS process for producing NCQDs compared to batch methods, making it a sustainable and economically viable approach for large-scale NCQD synthesis from high molecular weight biomass-derived precursors. Hence, the combination of experimental data and theoretical calculations provides a comprehensive understanding of the structure-property relationships in these NCQDs.

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies.

Metal complexes [FeL], [NiL]·H2O, [CuL], and [CoL]·H2O were formed by the ligand (L, 4-fluoro-N'-(2-hydroxybenzylidene)benzohydrazide) reacting with Fe(OAc)2, Ni(OAc)2·4H2O, Cu(OAc)2·H2O, and Co(OAc)2·4H2O. The produced compounds were characterized using a variety of methods, such as NMR, UV-vis, FT-IR, magnetic susceptibility, elemental analysis, and molar conductivity. The spectrum of the data indicates that the geometry of the complex molecular structures is octahedral with six coordination sites. The ligand and its different metal complexes were tested in a human lung cancer cell line and a normal embryonic kidney cell line. A cytotoxic assay revealed that L-Cu is the most potent chelate against cancer cell lines. A computational study was performed to rationalize this finding. The binding potential of relatively active compounds to a suitable target was analyzed. For this purpose, a target that is known to be inhibited by small compounds with a scaffold similar to that of the synthesized compounds, lysine-specific demethylase 1 (LSD1), was first determined. Molecular docking studies demonstrated that L-Cu has a high binding potential to LSD1 at a level comparable to that of a standard ligand. Molecular dynamics (MD) simulations revealed that L-Cu and L form stable complexes with the enzyme. Furthermore, the MD simulation study showed that L-Cu remained inside the binding pocket of the enzyme during the 200 ns simulation period. Density functional theory (DFT) studies demonstrated that the chemical stability of L was higher than that of its chelate form, L-Cu.