Computational Study Of Interaction Research Articles

Spray-Deposited TiO2 Layers on Aluminum Foil for Sustainable Water Remediation

In this study, we developed TiO2-coated aluminum (TiO2/Al) surfaces using eco-friendly methods to create efficient and environmentally friendly photoactive materials with the potential to enhance water purification systems. TiO2 particles were deposited onto aluminum foil surfaces via a spray method, followed by heat treatment at 200 °C for 15 min. The morphology of the TiO2/Al surfaces, both before and after photocatalytic treatment, was characterized using scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS). The photocatalytic properties of these modified surfaces were evaluated through the degradation of rhodamine B (RB), methylene blue (MB), and methyl orange (MO) under simulated solar and UV–LED irradiation. Among the dyes tested, MO exhibited the highest degradation, influenced by factors such as absorption maximum, molecular structure, charge, and the number of condensed rings. The computational study of interactions between dye molecules and the combined nanoparticle revealed that the binding was the strongest in the case of MO dye. This study also explored the influence of varying the number of TiO2/Al surfaces in solution (one, five, and ten) on the photodegradation efficiency. The solution with five TiO2/Al surfaces demonstrated optimal performance, achieving a 16% degradation of RB. The reusability of the TiO2/Al surfaces was confirmed through five successive runs of RB degradation. The results indicate that TiO2/Al surfaces are a promising solution for addressing water contamination challenges and advancing sustainable water treatment practices.

Spectroscopic and computational study of molecular interaction of Pexidartinib with homologous mammalian transport proteins

Binding of biologically important molecules with plasma proteins highly influence its availability, distribution, and metabolism, and thus has great significance in determining its therapeutic efficiency. Hence, studying its interaction with plasma proteins is prime and inevitable. Herein, we have investigated the molecular interaction of Pexidartinib, a novel, primitive and highly selective therapeutical agent against CSF-1R overexpression, with human serum albumin (HSA) and bovine serum albumin (BSA) using various spectroscopic methods, docking and simulations. The intrinsic fluorescence of the proteins considerably quenched on PEX addition accompanied by a slight blue shift. The complex formation between PEX and BSA/HSA induced some alterations in the molecular milieu of the tryptophan residues. The active binding locus was found to be within the hydrophobic cavity of Sudlow site I of both BSA and HSA. The binding dynamics suggest the interplay of hydrogen bonding and hydrophobic interactions in complex stabilisation. MD simulations provides valuable insights into the dynamic facets of the molecular recognition processes involved and governs the stability factor of protein post ligand complexation.

Design and Optimization of Molecularly Imprinted Polymer Targeting Epinephrine Molecule: A Theoretical Approach.

Molecularly imprinted polymers (MIPs) are a growing highlight in polymer chemistry. They are chemically and thermally stable, may be used in a variety of environments, and fulfill a wide range of applications. Computer-aided studies of MIPs often involve the use of computational techniques to design, analyze, and optimize the production of MIPs. Limited information is available on the computational study of interactions between the epinephrine (EPI) MIP and its target molecule. A rational design for EPI-MIP preparation was performed in this study. First, density functional theory (DFT) and molecular dynamic (MD) simulation were used for the screening of functional monomers suitable for the design of MIPs of EPI in the presence of a crosslinker and a solvent environment. Among the tested functional monomers, acrylic acid (AA) was the most appropriate monomer for EPI-MIP formulation. The trends observed for five out of six DFT functionals assessed confirmed AA as the suitable monomer. The theoretical optimal molar ratio was 1:4 EPI:AA in the presence of ethylene glycol dimethacrylate (EGDMA) and acetonitrile. The effect of temperature was analyzed at this ratio of EPI:AA on mean square displacement, X-ray diffraction, density distribution, specific volume, radius of gyration, and equilibrium energies. The stability observed for all these parameters is much better, ranging from 338 to 353 K. This temperature may determine the processing and operating temperature range of EPI-MIP development using AA as a functional monomer. For cost-effectiveness and to reduce time used to prepare MIPs in the laboratory, these results could serve as a useful template for designing and developing EPI-MIPs.

Computational study of momentum interactions between fluid and a static particle under the impact of anisotropic Stefan flow

The microscale gas–particle interaction is the determining process for the macroscopic flow behaviors of gas–particle systems. Anisotropic Stefan flow is often manifested at the surface of the biomass particle when thermally decomposed. However, the influence of the anisotropic Stefan flow on the gas–particle interactions is not well understood. To this end, particle-resolved direct numerical simulations were carried out in this research to explore the momentum interactions between the gas flow and a static particle emitting mass flux at its surface. A signed distance function based immersed boundary method is first extended to account for the Stefan flow at the gas–particle interface and successfully validated by comparing with literature results in the case of no Stefan flow or uniform Stefan flow. It is found that the presence of the outward uniform Stefan flow leads to an expanded wake formation and the intensity of the vortex (Re ≥ 40) is enhanced as result of the Stefan flow. Subject to the impact of anisotropic Stefan flow parallel to the main flow, the low-speed region in the front and rear of the particle is reduced when the Stefan flow goes inwards, resulting in the increase in the drag coefficient. As the Stefan flow is outward, the low-speed region in the front of the particle is pushed forward by the emitting gas and the velocity magnitude in the wake region is increased, which behaves like an enlargement of the gas cushion and leads to a significant reduction of the drag coefficient comparing with a uniform Stefan flow. In contrast, the impact of anisotropic Stefan flow with the direction perpendicular to the main flow on the fluid–particle drag interaction is less significant due to the fact that the flow structure in the front and rear regions is not significantly disturbed.

Simulation of Hypersonic Shock-Boundary Layer Interaction Using Shock-Strength Dependent Turbulence Model

Shock-induced flow separation is important in hypersonic intake unstart and for unsteady aero-thermal loads. This work presents a computational study of shock-boundary layer interaction (SBLI) at hypersonic Mach numbers. The objective is to accurately predict the separation bubble size for oblique shock impingement on a turbulent boundary layer and for two-dimensional axisymmetric cone-flare SBLI cases. We use the Reynolds-averaged Navier Stokes method with an advanced shock-strength-dependent turbulence model. A recently developed transport equation-based shock sensor is employed to identify the location and strength of shock waves. The computational results are found to match experimental measurements of surface pressure and skin-friction coefficient for a series of test cases, highlighting the effects of Mach number, shock generator angle, and wall cooling on the size of the separation bubble. Results are also found to conform to the scaling of SBLI separation size found in the literature. This is one of the few such corroborations for hypersonic axisymmetric SBLI.

Improved Highly Mobile Membrane Mimetic Model for Investigating Protein-Cholesterol Interactions.

Cholesterol (CHL) plays an integral role in modulating the function and activity of various mammalian membrane proteins. Due to the slow dynamics of lipids, conventional computational studies of protein-CHL interactions rely on either long-time scale atomistic simulations or coarse-grained approximations to sample the process. A highly mobile membrane mimetic (HMMM) has been developed to enhance lipid diffusion and thus used to facilitate the investigation of lipid interactions with peripheral membrane proteins and, with customized in silico solvents to replace phospholipid tails, with integral membrane proteins. Here, we report an updated HMMM model that is able to include CHL, a nonphospholipid component of the membrane, henceforth called HMMM-CHL. To this end, we had to optimize the effect of the customized solvents on CHL behavior in the membrane. Furthermore, the new solvent is compatible with simulations using force-based switching protocols. In the HMMM-CHL, both improved CHL dynamics and accelerated lipid diffusion are integrated. To test the updated model, we have applied it to the characterization of protein-CHL interactions in two membrane protein systems, the human β2-adrenergic receptor (β2AR) and the mitochondrial voltage-dependent anion channel 1 (VDAC-1). Our HMMM-CHL simulations successfully identified CHL binding sites and captured detailed CHL interactions in excellent consistency with experimental data as well as other simulation results, indicating the utility of the improved model in applications where an enhanced sampling of protein-CHL interactions is desired.

MODIFICATION OF HYALURONIDASE MICROENVIRONMENT: INNOVATORY APPROACHES FOR DEVELOPMENT OF BIOCATALYTIC MEDICAL PREPARATIONS

The computational study of 3D-model hyaluronidase interaction with shortchain glycosaminoglycan ligands had performed demonstrating the diversity and significance of their reaction on enzyme structure. The purpose of this review was evolution of limiting enzyme functioning interactions (impact on stability, biocatalyst activity) with grounding of recommendations for experimental modification of hyaluronidase for obtaining of its derivative of medicine destination (according the results of theoretical researches). The analysis was performed on databases of PubMed, Web of Science, MedLine, E-library in frames last 15 years. The binding of chondroitin trimers (on centers cn6, cn3, cn1) to hyaluronidase molecular surface increased the enzyme stability, binding of chondroitin sulfate trimers (on centers cs2, cs4, cs7, cs8 or cs1, cs2, cs4, cs7, cs8) decreased the inhibition of enzyme by tetramer heparin. It should be noted the importance of ligand binding for regulation of enzyme functioning and existence of multiform and multicomponent microenvironment of enzyme. The sequence of preferable coupling of ligands with hyaluronidase is elicited in our study and with its help was evaluate reality of experimental selective modification of enzyme (possibly noncovalent or covalently, for instance, with chondroitin sulfate trimers on centers cs7, cs1, cs5) for experimental obtaining of stabilized enzyme forms. The perspective approaches for this aim may be the noncovalent reaction on hyaluronidase by chondroitin or chondroitin sulfate trimers as well covalent modification of biocatalyst by chondroitin sulfate trimers.

Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors.

One of the main hallmarks of Alzheimer's Disease is the formation of β-amyloid plaques, whose formation may be enhanced by metal binding or the appearance of familial mutations. In the present study, the simultaneous effect of familial mutations (E22Q, E22G, E22K, and D23N) and binding to metal ions (Cu(II) or Al(III)) is studied at the Aβ42 monomeric and fibrillar levels. With the application of GaMD and MD simulations, it is observed that the effects of metal binding and mutations differ in the monomeric and fibrillar forms. In the monomeric structures, without metal binding, all mutations reduce the amount of α-helix and increase, in some cases, the β-sheet content. In the presence of Cu(II) and Al(III) metal ions, the peptide becomes less flexible, and the β-sheet content decreases in favor of forming α-helix motifs that stabilize the system through interhelical contacts. Regarding the fibrillar structures, mutations decrease the opening of the fiber in the vertical axis, thereby stabilizing the S-shaped structure of the fiber. This effect is, in general, enhanced upon metal binding. These results may explain the different Aβ42 aggregation patterns observed in familial mutations.

Machine Learning Methods in Protein-Protein Docking.

An exponential increase in the number of publications that address artificial intelligence (AI) usage in life sciences has been noticed in recent years, while new modeling techniques are constantly being reported. The potential of these methods is vast-from understanding fundamental cellular processes to discovering new drugs and breakthrough therapies. Computational studies of protein-protein interactions, crucial for understanding the operation of biological systems, are no exception in this field. However, despite the rapid development of technology and the progress in developing new approaches, many aspects remain challenging to solve, such as predicting conformational changes in proteins, or more "trivial" issues as high-quality data in huge quantities.Therefore, this chapter focuses on a short introduction to various AI approaches to study protein-protein interactions, followed by a description of the most up-to-date algorithms and programs used for this purpose. Yet, given the considerable pace of development in this hot area of computational science, at the time you read this chapter, the development of the algorithms described, or the emergence of new (and better) ones should come as no surprise.

A computational study of nematic core structure and disclination interactions in elastically anisotropic nematics.

A singular potential method in the Q tensor order parameter representation of a nematic liquid crystal is used to study the equilibrium configuration of a disclination dipole. Unlike the well studied isotropic limit (the so called one constant approximation), we focus on the case of anisotropic Frank elasticity (bend/splay elastic constant contrast). Prior research has established that the singular potential method provides an accurate description of the tensor order parameter profile in the vicinity of a disclination core of a highly anisotropic lyotropic chromonic liquid crystal. This research is extended here to two interacting disclinations forming a dipole configuration. The director angle is shown to decay in the far field inversely with distance to the dipole as is the case in the isotropic limit, but with a different angular dependence. Therefore elastic constant anisotropy modifies the elastic screening between disclinations, with implications for the study of ensembles of defects as seen, for example, in active matter in the extended system limit.

Computational study of lateral jet interaction in hypersonic thermochemical non-equilibrium flows using nonlinear coupled constitutive relations

The present study reports the numerical analyses of lateral jet interaction around a Terminal High Altitude Area Defense-type (THAAD-type) model in hypersonic rarefied flows, with the real gas effect incorporated. The computation approach employed is the recently developed thermochemical non-equilibrium nonlinear coupled constitutive relations (NCCR) model. Regarding the simulation conditions, the flight velocity and height are set to 20 Ma and 80 km, respectively. To disclose the flow mechanism of lateral jet interaction, the complex flowfield characteristics and surface pressure distributions are discussed at length. Additionally, the research explores the impact of two key factors, namely, the jet pressure ratio and the jet Mach number, on the control performance of an in-flight vehicle's reaction control system (RCS). The results demonstrate that the complicated flowfield structures in lateral jet interaction are successfully reproduced by the NCCR model. With an increase in either the jet pressure ratio or the jet Mach number, the force and moment amplification factors decrease, while the absolute value of the normal force coefficient increases. Notably, it is found that the rarefied gas effect captured by the NCCR model against the Navier–Stokes–Fourier solution affects the lateral jet interaction flowfield, e.g., weakening the compressibility of the barrel shock and the expansibility of the Prandtl–Meyer expansion fan, as well as strengthening the jet wraparound effect. Importantly, the rarefied gas effect also exerts a prominent influence on the performance of RCS, with the degree of influence diminishing as the jet Mach number or the jet pressure ratio increases.

Topological links in predicted protein complex structures reveal limitations of AlphaFold

AlphaFold is making great progress in protein structure prediction, not only for single-chain proteins but also for multi-chain protein complexes. When using AlphaFold-Multimer to predict protein‒protein complexes, we observed some unusual structures in which chains are looped around each other to form topologically intertwining links at the interface. Based on physical principles, such topological links should generally not exist in native protein complex structures unless covalent modifications of residues are involved. Although it is well known and has been well studied that protein structures may have topologically complex shapes such as knots and links, existing methods are hampered by the chain closure problem and show poor performance in identifying topologically linked structures in protein‒protein complexes. Therefore, we address the chain closure problem by using sliding windows from a local perspective and propose an algorithm to measure the topological–geometric features that can be used to identify topologically linked structures. An application of the method to AlphaFold-Multimer-predicted protein complex structures finds that approximately 1.72% of the predicted structures contain topological links. The method presented in this work will facilitate the computational study of protein‒protein interactions and help further improve the structural prediction of multi-chain protein complexes.

Luminescent heterobimetallic Au(I)/Ag(I) complex stabilized by a unique acetylide fragment: A spectroscopic and computational study of aurophilic ‒ argentophilic interactions

This paper investigates the luminescence and metallophilic interaction in the heterobimetallic Au(I)-Ag(I) acetylide cluster [Au2Ag2(CCPh)4(PPh3)2]. Analysis using single-crystal X-rays shows short Au∙∙∙Ag separations (2.8806(3)-3.0212(3) Å), showing favorable closed shell (d10⋯d10) aurophilic-argentophilic interactions. DFT calculations and ELF analysis reveal electron localization between Au⋯Ag contacts and electron density dispersion around gold and silver ions. Quantum Theory of Atoms in Molecules (QTAIM) research reveals electron density at bond critical points (bcp) and assesses Au(I)⋯Ag(I) interaction strengths. Natural Bond Orbital (NBO) analysis identifies donor–acceptor characteristics of orbitals involved in aurophilic ‒ argentophilic interactions.

Synthesis, crystal structure, cytotoxicity, in-detail experimental and computational CT-DNA interaction studies of 2-picolinate Pd(II) and Pt(II) complexes

A new Pd(II) complex of formula [Pd(en)(2-pyc)]+ (where, en is ethylenediamine and 2-pyc is 2-pyridinecarboxylate anion) and its reported Pt(II) analogue, i.e. [Pt(en)(2-pyc)]+ have been made by an improved synthetic procedure, yielding above 80%. They have been characterized by FT-IR, UV-Vis, 1H NMR, 13C NMR, conductivity and elemental analysis. Single crystal structural determination of [Pt(en)(2-pyc)]+ displayed that the Pt(II) cation in this complex coordinated by 2-pyc and en each as five member chelate resulting in slightly distorted square-planar array. The time-dependent spectroscopic analysis of these compounds in aqueous medium demonstrated their structural stabilities. The cytotoxic activities of Pd(II) and Pt(II) complexes, free 2-pyc and carboplatin (as standard drug) were assayed in-vitro against the HCT-116 and MCF-7 as cancerous and MCF 10 A and CCD-841 as normal cell lines. They showed the IC50 order of: carboplatin > 2-pyc > Pt(II) > Pd(II) and lower activities against non-cancerous cells. CT-DNA binding of the Pd(II), Pt(II) and 2-pyc free ligand were explored individually. In this relation, UV-Vis and fluorescence titrations disclosed quenching of CT-DNA absorption and emissions by the compounds via dynamic mechanism and formation of H-bonds and van der Waals forces between them. The interaction was further validated and verified by viscosity measurements and gel electrophoresis. Partition coefficient determination showed that all three compounds have more lipophilicity than cisplatin. Furthermore, docking analysis and molecular dynamics simulation were done to evaluate the nature of interaction between aforementioned compounds and CT-DNA. The finding results demonstrated that these agents interact with CT-DNA via groove binding and were in agreement with experimental results. Communicated by Ramaswamy H. Sarma

Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding

Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency. A related effect—also poorly understood—is inverse trans influence (ITI). The present computational study of actinide-ligand covalent interactions with high bond multiplicities quantifies the energetic contributions from PFB and identifies a hitherto overlooked fourth bonding interaction for 2nd-row ligands in the studied organometallic systems. The latter are best described by a terminal O/N ligand exhibiting quadruple bonding interactions with the actinide. The 4th interaction may be characterized as a multi-center or charge-shift bond involving the trans ligand. It is shown in this work that the 4th bonding interaction is a manifestation of ITI, assisted by PFB, and provides a long-sought missing piece in the understanding of actinide chemistry.

Theoretical Grounding and Formation of Experimental Approaches to Hyaluronidase Structure Consolidation due to Its Computational Interactions with Shortchain Glycosaminoglycan Ligands

The computational study of 3D model hyaluronidase interaction with shortchain glycosaminoglycan ligands demonstrated the diversity and significance of their reaction on enzyme structure. It has been realized due to electrostatic noncovalent interactions (without specific coupling with active site) inducing the perceptible conformational alterations of biocatalyst molecule. As a result of this the inactivation and stabilization of enzyme globule are observed, change of inhibition of biocatalyst by heparin. The binding of chondroitin trimers (on centers cn6, cn3, cn1) to hyaluronidase molecular surface increased the enzyme stability, binding of chondroitin sulfate trimers (on centers cs2, cs4, cs7, cs8 or cs1, cs2, cs4, cs7, cs8) decreased the inhibition of enzyme by tetramer heparin. It should be noted the importance of ligand binding for regulation of enzyme functioning and existence of multiform and multicomponent microenvironment of enzyme. The sequence of preferable coupling of ligands with hyaluronidase is elicited in our study and with its help was evaluate reality of experimental selective modification of enzyme (possibly no covalently or covalently, for instance, with chondroitin sulfate trimers on centers cs7, cs1, cs5) for experimental obtaining of stabilized enzyme forms of medical destination. The perspective approaches for this aim may be the no covalent reaction on hyaluronidase by chondroitin or chondroitin sulfate trimers as well covalent modification of biocatalyst by chondroitin sulfate trimers.

Formation of Heterobimetallic Complexes by Addition of d10-Metal Ions to [(Me3P)xM(2-C6F4PPh2)2] (x = 1, 2; M = Ni and Pt): A Synthetic and Computational Study of Metallophilic Interactions.

Treatment of the bis(chelate) complexes trans-[M(κ2-2-C6F4PPh2)2] (trans-1M; M = Ni, Pt) and cis-[Pt(κ2-2-C6F4PPh2)2] (cis-1Pt) with equimolar amounts or excess of PMe3 solution gave complexes of the type [(Me3P)xM(2-C6F4PPh2)2] (x = 2: 2Ma, 2Mb x = 1: 3Ma, 3Mb; M = Ni, Pt). The reactivity of complexes of the type 2M and 3M toward monovalent coinage metal ions (M' = Cu, Ag, Au) was investigated next to the reaction of 1M toward [AuCl(PMe3)]. Four different complex types [(Me3P)2M(μ-2-C6F4PPh2)2M'Cl] (5MM'; M = Ni, Pt; M' = Cu, Ag, Au), [(Me3P)M(κ2-2-C6F4PPh2)(μ-2-C6F4PPh2)M'Cl]x (x = 1: 6MM'; M = Pt; M' = Cu, Au; x = 2: 6PtAg), head-to-tail-[(Me3P)ClM(μ-2-C6F4PPh2)2M'] (7MM'; M = Ni, Pt; M' = Au), and head-to-head-[(Me3P)ClM(μ-2-C6F4PPh2)2M'] (8MM'; M = Ni, Pt; M' = Cu, Ag, Au) were observed. Single-crystal X-ray analyses of complexes 5-8 revealed short metal-metal separations (2.7124(3)-3.3287(7) Å), suggestive of attractive metal-metal interactions. Quantum chemical calculations (atoms in molecules (AIM), electron localization function (ELF), non-covalent interaction (NCI), and natural bond orbital (NBO)) gave theoretical support that the interaction characteristics reach from a pure attractive non-covalent to an electron-shared (covalent) character.

Multispectroscopic and computational study of interaction of the bovine serum albumin with atropine and atropine-loaded chitosan nanoparticles (synthesized and characterized)

Two different systems of bovine serum albumin (BSA) were used for multiple spectroscopic and computational studies to determine interaction of BSA and atropine (Atrop), that is, BSA-Atrop system and Atrop-loaded chitosan nanoparticles (Atrop@CS NPs), that is, BSA-Atrop@CS NPs system. The study suggests that BSA-Atrop system and BSA-Atrop@CS NPs system involve non-fluorescent complexes of K sv = 3.2 × 103 Lmol−1 and 3.1 × 104 Lmol−1, kq = 3.2 × 1011 Lmol−1 s−1 and 3.1 × 1012 Lmol−1 s−1, the binding constant K b = 1.4 × 103 Lmol−1, 2.0 × 102 Lmol−1, respectively, and number of binding sites n ∼ 1 for both the systems. The negligible conformational changes induced in BSA were also observed. Synchronous fluorescence spectroscopic study revealed that more quenching occurred in intrinsic fluorescence of tryptophan (Trp, W) than that in tyrosine residue (Tyr, Y). UV–vis spectroscopic study verified the presence of static quenching from the presence of BSA-Atrop and BSA-Atrop@CS NPs complexes. CD spectra confirmed the conformational changes induced in BSA upon increment of concentrations of Atrop and Atrop@CS NPs separately into the constant concentration of BSA. The coherent observations from various spectroscopic studies were in agreement with those of computational study, showing BSA-Atrop complex formation and other related details. The hydrogen bonds (H-bonds), van der Walls (vdW) interactions and -type of interactions were mainly involved in stabilization of the formed BSA-Atrop complex. Communicated by Ramaswamy H. Sarma

Web search to access health information by adults with intellectual disability

PurposeThis study explored the current and desired use of web-search, particularly for health information, by adults with intellectual disability.Design/methodology/approachThe authors surveyed 39 participants who were in supported employment or attending day centers in Australia. The survey, delivered through structured interviews, increased participation with data in a form of the participants' narratives. The responses were analyzed through a form of thematic analysis.FindingsThis study's results present the participants' daily health information interests, approaches to finding information and expectations for self-sufficiency. Participants' interest was in information to stay healthy rather than purely clinical information. The participants were keen to use online information in, accessible as well as entertaining and engaging formats. Supporting others close to the participants was the prominent intention of participants' health information access. Participants showed aspirations for an autonomous life by wanting to learn how to search.Research limitations/implicationsThe findings of this study provide some avenues for consumer health information access to be respectful and inclusive of users with intellectual disability, both from an accessible design perspective as well as from a learning and support standpoint.Originality/valueThis study complements other human–computer interaction (HCI) studies which observe how adults with intellectual disability can be supported to engage with web search; this study offers the adults' verbalized perspectives on how adults wish to interact with web searching for health information, nuanced by adults' existing abilities and support needs.

Tetrel bonding stabilization of a new coordination polymer constructed from lead(ii) azide and 1-(pyridin-2-yl)ethylidenepicolinohydrazide

A coordination polymer[Pb3L2(N3)4]nconstructed from Pb(N3)2and 1-(pyridin-2-yl)ethylidenepicolinohydrazide (HL), and computational studies of non-covalent interactions and their physical contributions (Pb⋯N, N⋯N, C–H⋯N and π⋯π) are reported.