Regions Of High Density Research Articles

Collective Properties of the Nuclear Matter from the STAR Experiment at RHIC

The study of a collective flow offers valuable insights into the dynamics and properties of the Quark-Gluon Plasma (QGP) medium produced in heavy-ion collisions. The directed flow (v1) slope (dv1/dy) of protons at mid-rapidity is expected to be sensitive to the first-order phase transition. The scaling of the elliptic flow (v2) with the number of constituent quarks (NCQ) can be regarded as a signature of the QGP formation. The triangular flow (v3) typically originates from fluctuations and can offer constraints on the initial state geometry and fluctuations. The STAR experiment at RHIC has gathered data across a wide range of energies and systems. The second phase of the Beam Energy Scan program, including a Fixed-Target mode is done to collect high-statistics data on Au + Au collisions in the high baryon density region of the Quantum Chromodynamics (QCD) phase diagram. In these proceedings, we discuss selected results on the collective properties of the nuclear matter from the STAR experiment at RHIC.

Self‐supported thin‐film electrode consisting of transition metal borides for highly efficient hydrogen evolution

AbstractTransition metal borides (TMBs) are a new class of promising electrocatalysts for hydrogen generation by water splitting. However, the synthesis of robust all‐in‐one electrodes is challenging for practical applications. Herein, a facile solid‐state boronization strategy is reported to synthesize a series of self‐supported TMBs thin films (TMB‐TFs) with large area and high catalytic activity. Among them, MoB thin film (MoB‐TF) exhibits the highest activity toward electrocatalytic hydrogen evolution reaction (HER), displaying a low overpotential (η10 = 191 and 219 mV at 10 mA cm−2) and a small Tafel slope (60.25 and 61.91 mV dec−1) in 0.5 M H2SO4 and 1.0 M KOH, respectively. Moreover, it outperforms the commercial Pt/C at the high current density region, demonstrating potential applications in industrially electrochemical water splitting. Theoretical study reveals that both surfaces terminated by TM and B atoms can serve as the active sites and the H* binding strength of TMBs is correlated with the p band center of B atoms. This work provides a new pathway for the potential application of TMBs in large‐scale hydrogen production.

Novel Bragg peak characterization method using proton flux measurements on plastic scintillators

Objective. Bragg peak measurements play a key role in the beam quality assurance in proton therapy. Used as base data for the treatment planning softwares, the accuracy of the data is crucial when defining the range of the protons in the patient.Approach. In this paper a protocol to reconstruct a Pristine Bragg Peak exploring the direct correlation between the particle flux and the dose deposited by particles is presented. Proton flux measurements at the HollandPTC and FLUKA Monte Carlo simulations are used for this purpose. This new protocol is applicable to plastic scintillator detectors developed for Quality Assurance applications. In order to obtain the Bragg curve using a plastic fiber detector, a PMMA phantom with a decoupled and moveable stepper was designed. The step phantom allows to change the depth of material in front of the fiber detector during irradiations. The Pristine Bragg Peak reconstruction protocol uses the measured flux of particles at each position and multiplies it by the average dose obtained from the Monte Carlo simulation at each position.Main results. The results show that with this protocol it is possible to reconstruct the Bragg Peak with an accuracy of about 470µm, which is in accordance with the tolerances set by the AAPM.Significance. It has the advantage to be able to overcome the quenching problem of scintillators in the high ionization density region of the Bragg peak.

Dopamine receptor autoantibody signaling in infectious sequelae differentiates movement versus neuropsychiatric disorders.

Despite growing recognition, neuropsychiatric diseases associated with infections are a major unsolved problem worldwide. Group A streptococcal (GAS) infections can cause autoimmune sequelae characterized by movement disorders, such as Sydenham chorea, and neuropsychiatric disorders. The molecular mechanisms underlying these diseases are not fully understood. Our previous work demonstrates that autoantibodies (AAbs) can target dopaminergic neurons and increase dopamine D2 receptor (D2R) signaling. However, AAb influence on dopamine D1 receptor (D1R) activity is underexplored. We found evidence that suggests GAS-induced cross-reactive AAbs promote autoimmune encephalitis of the basal ganglia, a region of high dopamine receptor density. Here, we report a mechanism whereby neuropsychiatric syndromes are distinguished from movement disorders by differences in D1R and D2R AAb titers, signaling, receiver operating characteristic curves, and immunoreactivity with D1R and D2R autoreactive epitopes. D1R AAb signaling was observed through patient serum AAbs and novel patient-derived monoclonal antibodies (mAbs), which induced both D1R G protein- and β-arrestin-transduced signals. Furthermore, patient AAbs and mAbs enhanced D1R signaling mechanisms mediated by the neurotransmitter dopamine. Our findings suggest that AAb-mediated D1R signaling may contribute to the pathogenesis of neuropsychiatric sequelae and inform new options for diagnosis and treatment of GAS sequelae and related disorders.

Estimating elbow loading conditions through the motion behaviors of subchondral bone density during joint movements

Evaluating complicated stress across the elbow under joint motion remains difficult. Here, we aimed to evaluate the distribution of the subchondral bone density in the normal elbow bones and further characterize their spatial relationships during elbow motion to estimate the loading stress across the articular surface using three-dimensional computed tomography bone models. The normal elbow joint exhibited a consistent distribution pattern of subchondral bone density. High-density regions were distributed in the capitellum and posterior humeral trochlea, sagittal ridge of the ulnar trochlear notch and ulnar-volar side of the radial head. Motion analyses revealed that the high-density regions proximate with elbow flexion with forearm pronation in the radiocapitellar joint and in the fully extended position in the ulnohumeral joint. This reasonably reflects the stress acting on the joint surface under actual loading conditions. These findings suggest that daily activities involving lifting or carrying objects in these positions are stress-prone activities.

Modeling on shock wave collision between asymmetric clouds driven by powerful laser

The cloud–cloud collision is one of the primary mechanisms proposed for forming massive stars. In addition to astronomical observations, plenty of numerical simulations have been conducted. However, relevant laboratory astrophysical studies remain relatively lacking. Using a magnetohydrodynamic simulation code, we simulate the collision of asymmetric plasma shock waves driven by a laser to model the cloud–cloud collision. We investigate the evolution of the collision region with external magnetic fields in different directions. The results indicate that when a strong magnetic field is perpendicular to the collision velocity (referred to as the collision plane), the development of turbulence within the collision region is effectively suppressed, and the magnetic field component in this direction is significantly amplified, the magnetic field in the collision region exhibits a coherent structure. Such coherent magnetic structures may contribute to the formation of coherent interstellar magnetic fields. Additionally, the probability density function of mass density shifts toward high-density regions. This shift could result in the formation of more massive cores from cloud–cloud collisions in the presence of strong magnetic fields.

Optimizing oxygen ion conductivity by modulating crystalline homogeneity

Keeping the stoichiometry at the optimal value required for electrical conduction throughout polycrystalline ceramics is crucial for various polycrystalline oxygen ion conductors. Using the photoluminescence spectrum of Eu3+ as a structural probe, the dependence between composition uniformity and conductivity was confirmed. We found that, for apatite La9.67×0.99Eu9.67×0.01Si6O26.505 (LSO) oxygen ion conductors synthesized by glycine nitrate combustion method, higher glycine content enhances the La/Si ratio uniformity, thereby improving the bulk conductivity. Surprisingly, thermal diffusion even at 1550°C cannot achieve uniform distribution when the precursor materials are not sufficiently homogeneous. Slight non-uniformity in the La/Si ratio is beneficial for impurities aggregation at high-density grain boundary regions, thereby alleviating the blocking effect of grain boundary on oxygen ion conduction. Both the bulk and total conductivities are higher than the best reported values in polycrystalline apatite by optimizing the La/Si ratio uniformity. The insight gained in this work is beneficial for enhancing conductivity by modulating crystalline homogeneity, and it facilitates further enhancement of ionic conductivity through cations doping for various polycrystalline oxygen ion conductors.

Analysis of initiation and growth of new transverse cracks in high crack density regions in cross-ply laminates

In cross-ply laminates under loading, multiple intralaminar (transverse) cracking in the 90-layers causes laminate stiffness reduction which can be predicted by analytical models studying average of the stress perturbation between transverse cracks. The commonly used analytical models such as shear-lag type or variational-type models assume that stress in damaged 90-layers does not depend on the laminate thickness coordinate. But with increase in crack density, the stress perturbations created by transverse cracks start to interact, generating high stress gradients in through-the-thickness direction in the 90-layers. Location of a new crack and features of its propagation in a high stress gradient region between two cracks in a cross-ply laminate are analyzed in this paper. FEM is used to calculate stress distribution between two cracks. The location of the next crack and its initial orientation is found using principal stresses and orientation of principal axes. Most often these cracks are initiated at ply interface in the middle between already existing cracks. Their propagation across the layer thickness is analyzed using energy release rate based criterion. It is shown that at very high crack density the crack propagation across the layer thickness is unstable in the beginning, but it is stopped when approaching the middle of the layer where the crack opening becomes zero. Presence of local delaminations at the tips of existing cracks changes the energy release rate for propagation of new transverse cracks.

An evaluation of the hybrid Fokker–Planck-DSMC approach for high-speed rarefied gas flows

The Direct Simulation Monte Carlo (DSMC) method has been widely used for simulations of rarefied gas flows. It has been proven that the numerical solution of the DSMC method converges to the Boltzmann equation, providing a solid physical foundation for high Knudsen numbers. However, many aerospace engineering problems include both low and high-density regions in a single domain, making the DSMC method computationally expensive. Over the past decade, the particle Fokker–Planck (FP) method has been studied as a means to reduce computational costs near the continuum regime. While enhancing efficiency, the FP method loses physical accuracy at high Knudsen numbers. Aiming for universal accuracy and efficiency across the whole range of Knudsen numbers, the hybrid FP-DSMC method has been studied. Nevertheless, consistent comparisons among the DSMC, FP, and hybrid FP-DSMC methods have received limited attention so far. This paper presents a consistent comparative study of the DSMC, FP, and hybrid FP-DSMC methods to assess the accuracy and efficiency of the hybrid FP-DSMC method. The hybrid FP-DSMC solver is developed based on the open-source SPARTA framework. The benchmark problems include supersonic flow in a planar nozzle, hypersonic flow around a cylinder, and hypersonic flow around a THAAD-like missile. The results demonstrate that the hybrid FP-DSMC method can be more efficient than the DSMC method while being more accurate than the FP method. The speed-up achieved by the FP-DSMC method ranged from 1.5 to 14 times compared to the converged DSMC simulation.

An Analysis of the Spatiotemporal Distribution and Influencing Factors of National Intangible Cultural Heritage along the Grand Canal of China

Intangible cultural heritage (ICH) reflects a region’s history and culture, serving as a significant indicator of regional identity and cohesion. The Grand Canal Basin in China is rich in historical traditions, containing a rich array of ICH resources. Analyzing the spatiotemporal distribution characteristics and influencing factors of ICH within the Grand Canal Basin of China can provide a scientific basis for developing cultural industries and promoting sustainable regional economic growth. This study employed GIS-based spatial analysis methods, including kernel density estimation, the mean nearest neighbor index, and standard deviation ellipse, to investigate the spatiotemporal distribution of 504 national-level ICH items (including extensions) in the Grand Canal Basin of China. The results demonstrate the significant spatial clustering of ICH, with concentrations in high-density regions, particularly at the northern and southern ends of the canal. There is significant regional disparity in the distribution of ICH, with an uneven quantity and structure, predominantly featuring traditional skills and traditional drama categories. The average centroid shift of ICH exhibits a north-to-south oscillatory trajectory. However, overall, it demonstrates a southward-moving trend. This study also underscores the impacts of urbanization, population density, economic development, and transportation infrastructure on ICH distribution. Among these factors, urbanization exerts the strongest influence on the spatial distribution of ICH. The impact of the natural environment is relatively minor; however, it remains a significant element that cannot be overlooked during development. This research offers valuable data and insights for local governments and institutions to formulate evidence-based strategies for the protection and sustainable utilization of ICH resources, promoting sustainable cultural and economic development in the Grand Canal Basin.

Fruit Distribution Density Estimation in YOLO-Detected Strawberry Images: A Kernel Density and Nearest Neighbor Analysis Approach

Precise information on strawberry fruit distribution is of significant importance for optimizing planting density and formulating harvesting strategies. This study applied a combined analysis of kernel density estimation and nearest neighbor techniques to estimate fruit distribution density from YOLOdetected strawberry images. Initially, an improved yolov8n strawberry object detection model was employed to obtain the coordinates of the fruit centers in the images. The results indicated that the improved model achieved an accuracy of 94.7% with an mAP@0.5~0.95 of 87.3%. The relative error between the predicted and annotated coordinates ranged from 0.002 to 0.02, demonstrating high consistency between the model predictions and the annotated results. Subsequently, based on the strawberry center coordinates, the kernel density estimation algorithm was used to estimate the distribution density in the strawberry images. The results showed that with a bandwidth of 200, the kernel density estimation accurately reflected the actual strawberry density distribution, ensuring that all center points in high-density regions were consistently identified and delineated. Finally, to refine the strawberry distribution information, a comprehensive method based on nearest neighbor analysis was adopted, achieving target area segmentation and regional density estimation in the strawberry images. Experimental results demonstrated that when the distance threshold ϵ was set to 600 pixels, the correct grouping rate exceeded 94%, and the regional density estimation results indicated a significant positive correlation between the number of fruits and regional density. This study provides scientific evidence for optimizing strawberry planting density and formulating harvesting sequences, contributing to improved yield, harvesting efficiency, and reduced fruit damage. In future research, this study will further explore dynamic models that link fruit distribution density, planting density, and fruit growth status.

Ramachandran-like Conformational Space for DNA.

DNA's ability to exist in a wide variety of structural forms, subforms, and secondary motifs is fundamental to numerous biological processes and has driven the development of biotechnological applications. Major determinants of DNA flexibility are the multiple torsional degrees of freedom around the phosphodiester backbone. This high complexity can be rationalized by using two pseudotorsional angles linking atoms P and C4', from which Ramachandran-like plots can be built. In this contribution, we explore the distribution of η (eta: C4'i-1-Pi-C4'i-Pi+1) and θ (theta: Pi-C4'i-Pi+1-C4'i+1) angles in known experimental structures retrieved from the Protein Data Bank (PDB), subdividing the conformational space into different datasets. After the removal of the canonical/helical conformations typical of the B-form, we find the existence of a conformational map with clearly permitted and forbidden regions. Some of these regions are populated with specific DNA forms, like Z- or A-DNA, or by specific secondary motifs, like G-quadruplexes and junctions. We evaluated the sequence dependency and energy relationship among the high-density regions identified in the η-θ space. Furthermore, we analyzed the effect produced by proteins and cations when bound to DNA, finding that specific proteins produce some nonhelical conformations, while other regions appear to be stabilized by divalent cations.

Boundary conditions alter density and stress fluctuations in shear-thickening suspensions

Discontinuous shear thickening in dense suspensions is accompanied by significant fluctuations in stress at a fixed shear rate. In this work, normal stress fluctuations are shown to have a one-to-one relationship with the formation and dissolution of local high-density regions. Namely, a burst in the force response corresponds to the spontaneous appearance of inhomogeneity. We observe that boundary conditions can significantly alter the spatiotemporal scale of these fluctuations, from short-lived to more sustained and enduring patterns. We estimate the occurrence frequency R and the average intensity Q of individual bursts/inhomogeneity events. The growth of R with the shear rate is the most rapid for the rigid boundary, whereas Q is nonmonotonic with confinement stiffness. Our results indicate that boundary conditions alter the development of inhomogeneity and thus the stress response under shear.

Exact results of the one-dimensional repulsive Hubbard model

We present analytical results of the fundamental properties of the one-dimensional (1D) Hubbard model with a repulsive interaction. The new model results with arbitrary external fields include: (I) using the exact solutions of the Bethe ansatz equations of the Hubbard model, we first rigorously calculate the gapless spin and charge excitations, exhibiting exotic features of fractionalized spinons and holons. We then investigate the gapped excitations in terms of the spin string and thek-Λstring bound states at arbitrary driving fields, showing subtle differences in spin magnons and chargeη-pair excitations. (II) For a high-density and high spin magnetization region, i.e. near the quadruple critical point, we further analytically obtain the thermodynamic properties, dimensionless ratios and scaling functions near quantum phase transitions. (III) Importantly, we give the general scaling functions at quantum criticality for arbitrary filling and interaction strength. These can directly apply to other integrable models. (IV) Based on the fractional excitations and the scaling laws, the spin-incoherent Luttinger liquid (SILL) with only the charge propagation mode is elucidated by the asymptotic of the two-point correlation functions with the help of conformal field theory. We also, for the first time, obtain the analytical results of the thermodynamics for the SILL. (V) Finally, to capture deeper insights into the Mott insulator and interaction-driven criticality, we further study the double occupancy and propose its associated contact and contact susceptibilities, through which an adiabatic cooling scheme based upon quantum criticality is proposed. In this scenario, we build up general relations among arbitrary external- and internal-potential-driven quantum phase transitions, providing a comprehensive understanding of quantum criticality. Our methods offer rich perspectives of quantum integrability and offer promising guidance for future experiments with interacting electrons and ultracold atoms, both with and without a lattice.

A new measurement of the Galactic 12C/13C gradient from sensitive HCO+ absorption observations

We present a new constraint on the Galactic 12C/13C gradient with sensitive HCO+ absorption observations against strong continuum sources. The new measurements suffer less from beam dilution, optical depths, and chemical fractionation, allowing us to derive the isotopic ratios precisely. The measured 12C/13C ratio in the solar neighborhood (66±5) is consistent with those obtained from CH+. Two measurements toward the GC are 42.2±1.7 and 37.5±6.5. Though the values are a factor of two to three higher than those derived from dense gas tracers (e.g., H2CO, complex organic molecules) toward Sagittarius (Sgr) B2 regions, our results are consistent with the absorption measurements from c-C3H2 toward Sgr B2 (~40) and those from CH+ toward Sgr A* and Sgr B2(N) (>30). We have calculated a new Galactic 12C/13C gradient of (6.4±1.9)RGC/kpc+(25.9±10.5) and found an increasing trend of the 12C/13C gradient obtained from high-density to low-density gas tracers, suggesting that opacity effects and chemical fractionation may have a strong impact on the isotopic ratios observed in high-density regions.

Large-scale structure around the Fornax-Eridanus complex

Aims.Our objectives are to map the filamentary network around the Fornax-Eridanus complex and probe the influence of the local environment on galaxy morphology.Methods.We employed the novel machine-learning tool, named, 1-Dimensional, Recovery, Extraction, and Analysis of Manifolds (1-DREAM) to detect and model filaments around the Fornax cluster. We then used the morphology-density relation of galaxies to examine the variation in the galaxies’ morphology with respect to their distance from the central axis of the detected filaments.Results.We detected 27 filaments that vary in length and galaxy-number density around the Fornax-Eridanus complex. We find that 81% of galaxies in our catalogue belong to filaments and 19% of galaxies are located outside filaments. The filaments around the Fornax-Eridanus complex showcase a variety of environments: some filaments encompass groups and clusters, while others are only inhabited by galaxies in pristine filamentary environments. In this context, we reveal a well-known structure, namely: the Fornax Wall, which passes through the Dorado group, Fornax cluster, and Eridanus supergroup. With regard to the morphology of galaxies, we find that early-type galaxies (ETGs) populate high-density filaments and high-density regions of the Fornax Wall. Furthermore, the fraction of the ETG-population decreases as the distance to the central axis of the filament increases. The fraction of late-type galaxies (LTGs; 8%) is lower than that of ETGs (12%) at 0.5 Mpc/hfrom the filament spine. Of the total galaxy population in filaments around the Fornax-Eridanus complex, ∼7% are ETGs and ∼24% are LTGs located in pristine environments of filaments, while ∼27% are ETGs and ∼42% are LTGs in groups and clusters within filaments. Among the galaxies in the filamentary network around the Fornax-Eridanus complex, 44% of them belong to the Fornax Wall.Conclusions.This study reveals the cosmic web around the Fornax cluster, which exhibits a variety of filamentary environments. With this, our research asserts that filamentary environments are heterogeneous in nature. When investigating the role of the environment on galaxy morphology, it is essential to consider both the local number-density and a galaxy’s proximity to the filament spine (i.e. the filament core). Within this framework, we ascribe the observed morphological segregation in the Fornax Wall to the pre-processing of galaxies among groups embedded in it.

In Situ Synthesis and Visualization of Membrane SNAP25 Nano-Organization.

Cryo-electron tomography (cryo-ET) can provide insights into the structure and states of natural membrane environments to explore the role of SNARE proteins at membrane fusion and understand the relationship between their subcellular localization/formation and action mechanism. Nevertheless, the identification of individual molecules in crowded and low signal-to-noise ratio membrane environments remains a significant challenge. In this study, cryo-ET is employed to image near-physiological state 293T cell membranes, specifically utilizing in situ synthesized gold nanoparticles (AuNPs) bound with cysteine-rich protein tags to single-molecularly labeled synaptosomal-associated protein 25 (SNAP25) on the membrane surface. The high-resolution images reveal that SNAP25 is predominantly located in regions of high molecular density within the cell membrane and aggregates into smaller clusters, which may increase the fusion efficiency. Remarkably, a zigzag arrangement of SNAP25 is observed on the cell membrane. These findings provide valuable insights into the functional mechanisms of SNARE proteins.

Online Utilization of the Nominal Group Technique to Gather Consensus Opinion Across Geographically Disparate Locations.

The nominal group technique (NGT) is a structured focus group that gathers opinion and generates consensus from groups on topics of interest. Previous studies using online NGTs (ONGTs) in health have been conducted in regions of high population density and internet connectivity. This activity aimed to determine the feasibility and utility of ONGTs in gathering opinion and reaching consensus on curriculum topics for a continuing research education program for health professionals dispersed across various locations in Southern Queensland. Fifteen clinical education academics from a range of health professions participated in 1-hour ONGT sessions from 2 University Department of Rural Health sites or their home offices. The traditional NGT was adapted for online use, using two free online platforms (Zoom for videoconferencing and Wooclap for voting and response collation). The chosen platforms were effective in presenting ONGTs, allowing active and effective contributions to research topic ideas from all participants, including those with low internet connectivity. Silent generation enabled sharing, open discussion, and clarification of generated ideas. Wooclap was effective in reviewing and voting on generated responses and providing real-time feedback on voting outcomes. Outcomes were consistent with group consensus and useful in prioritizing research training topics. The modified ONGT is effective in gathering opinion and gaining consensus from a geographically dispersed health workforce with varied levels of internet connectivity and experience with online platforms. It represents a cost-effective and time-effective alternative to face-to-face NGTs that is less likely to be affected by workforce disruptions.

Hydrogen Bond Network Shaping Proton Penetration Behavior across Two-Dimensional Nanoporous Materials.

In this study, we investigate aqueous proton penetration behavior across four types of two-dimensional (2D) nanoporous materials with similar pore sizes using extensive ReaxFF molecular dynamics simulations. The results reveal significant differences in proton penetration energy barriers among the four kinds of 2D materials, despite their comparable pore sizes. Our analysis indicates that these variations in energy barriers stem from differences in the hydrogen bond (HB) network formed between the 2D nanoporous materials and the aqueous environment. The HB network can be classified into two categories: those formed between the surface of the 2D nanoporous materials and the aqueous environment, and those formed between the edge atoms of the nanopores and the water molecules inside the pores. A strong HB network formed between the surface of the 2D nanoporous materials and the aqueous environment induces an orientational preference of water molecules, resulting in an aggregated water layer with high density. This high-density water region traps protons, making it difficult for them to escape and penetrate the nanopores. On the other hand, a strong HB network formed between the edge atoms of the nanopores and the water molecules inside the pores impedes the rotation and migration of water molecules, further inhibiting proton penetration behavior. To facilitate the proton penetration process, in addition to a sufficiently large pore size, a weak HB network between the 2D nanoporous material and the aqueous environment is necessary.

Synthesis, spectral characterization, anti-cancer activity evaluation, and molecular docking of substituted 1,2-bis(3-butyl-2,6-diphenylpiperidin-4-ylidiene)hydrazone derivatives

A series of 1,2-bis(3‑butyl‑2,6-diphenylpiperidin-4-ylidiene)hydrazone derivatives of the substituted compounds 1–7, were confirmed by the characterization of IR & 1H-, NMR spectrum, together with X-ray crystallography and Mass spectroscopy also incredibly revealed. Docking analysis of the synthesized compounds employed under the protein from PDB code as 5cqh1, 4i40, 5fan, 7nud, 6Ya1 offers more inhibition values from 2D and 3D structures of the compounds, followed by Anti-cancer activity of the carcinoma cell line displayed that, highly potent to be active in nature. The in-vitro performance of -Cl substituted compound 6 (high anticancer activity) was in good correlation with its protein binding behaviour (strong binding). The increasing order of anticancer effect was 5>7>1>2>4>3>6 and the increasing order of binding ability on proteins were 7>3>4>1>2>5>6. The computational investigations were aligned with experimental techniques using Density Functional Theory (DFT) with a 6–31 G (d, p) basis set. Calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies revealed Mulliken charges and charge transfer phenomena occurring within the molecule. Analysis of the Molecular Electrostatic Potential (MEP) unveiled reactive sites, with high electron density regions depicted in red and low electron density regions in blue.