Modeling Studies Research Articles

Using preoperative planning software to assess the effect of head length on prosthetic range of motion in a high-risk population: a three-dimensional modeling study.

Concurrent use of minus heads with tapered stems in total hip arthroplasty (THA) decreases the prosthetic range of motion (pROM). Three-dimensional preoperative templating can simulate the location of the impingement by taking the hip through a virtual pROM. This enables surgeons to simulate how modifying the type of implant, orientation, and position influences impingement. We hypothesized that CT-based modeling would result in a decrease in the pROM, thereby increasing the risk of impingement when minus heads are used. Forty-three patients who underwent robotic-assisted primary THAs were included. Prosthetic head diameter (32/36-mm) and head length (minus/zero/plus) were the predictors. Maximum external rotation at full hip extension and internal rotation at 90° and 100° of flexion prior to prosthetic impingement were the outcome variables. A CT-based preoperative planning software was used for pROM estimation and impingement detection. Significant decreases in pROM were found for both head diameters as the head length decreased and was more pronounced in external rotation during full hip extension (changes of 2.8-3.4° for the 32-mm head and 1.6-2.8° for the 36-mm head (p = 0.00011)). The magnitude of loss in pROM when using a minus head was larger than the gain provided by a plus head in tapered stems (p < 0.0001). Head length affects the offset and pROM. When the use of minus heads or smaller heads is indicated, 3D preoperative templating for assessing postoperative pROM and impingement provides surgeons with options to consider alternate surgical plans offering additional assurance and protection from dislocation.

Feasibility of a novel augmented reality overlay for cervical screw placement in phantom spine models.

Feasibility study. A phantom model was used to evaluate the accuracy of a novel augmented reality (AR) system for cervical screw placement. The use of navigation systems is becoming increasingly common in spine procedures. However, numerous factors limit the feasibility of regular and widespread use of navigation tools during spine surgery. AR is a new technology that has already demonstrated utility as a navigation tool during spine surgery. However, advancements in AR technology are needed to increase its adoption by the medical community. AR technology that uses a fiducial-less registration system was tested in a preclinical cervical spine phantom model study for accuracy during spinal screw placement. A three-dimensional reconstruction of the spine along with trajectory lines was superimposed onto the phantom model using an AR headset. Participants used the AR system to guide screw placement, and post-instrumentation scans were compared for accuracy assessment. Twelve cervical screws were placed under AR guidance. All screws were placed in an acceptable anatomic position. The average distance error for the insertion point was 2.73±0.55 mm, whereas that for the endpoint was 2.71±0.69 mm. The average trajectory angle error for all insertions was 2.69°±0.59°. This feasibility study describes a novel registration approach that superimposes spinal anatomy and trajectories onto the surgeon's real-world view of the spine. These results demonstrate reasonable accuracy in the preclinical model. The results of this study demonstrate that this technology can assist with accurate screw placement. Further investigation using cadaveric and clinical models is warranted.

Autologous bone marrow derived mesenchymal stem cells are safe for the treatment of Achilles tendinopathy.

Achilles tendinopathy is a disabling condition that affects more than 50% of runners. Pre-clinical studies in a large animal model of naturally-occurring tendinopathy similar to human Achilles tendinopathy has shown benefits of autologous bone marrow-derived mesenchymal stem cell (MSC) implantation. However, MSCs are advanced therapies medicinal products (ATMPs), with strict regulatory requirements. Guided by the regulator we carried out a first in man study to assess the safety and efficacy of autologous MSC injection in human patients with non-insertional Achilles tendinopathy. Ten patients, mean age 47 with mid-portion Achilles tendon pain and swelling for more than 6 months, underwent autologous cultured cell injections (median 12.2 × 106, range 5-19 × 106 cells) into their Achilles tendon. At 24 weeks follow-up, no serious adverse reactions or important medical events were observed. MOXFQ, EQ-5D-5L, and VISA-A scores improved clinically at 12 and 24 weeks. VAS pain improved increasingly at 6, 12 and 24 weeks. MOXFQ Pain and VISA-A Scores improved > 12 points from baseline to 24 weeks in 8 patients. Maximum anteroposterior tendon thickness as measured by greyscale US decreased by mean 0.8 mm at 24 weeks. This phase IIa study demonstrated the safety of autologous MSC injection for non-insertional Achilles tendinopathy and provides proof-of-concept of the technique in patients, all of whom had previously failed conservative treatments for chronic disease and leads the way for a larger randomised controlled trial.

Transverse waves acoustic field experimental studies in a biological tissue model

Transverse waves acoustic field experimental studies in a biological tissue model

Does a GP service package matter in addressing the absence of health management by the occupational population? A modelling study.

To assess the influence of supply and demand factors on the contract behavior of occupational populations with general practitioner (GP) teams. We employed a system dynamics approach to assess and predict the effect of the general practitioner service package (GPSP) and complementary incentive policies on the contract rate for 2015-2030. First, the GPSP is designed to address the unique needs of occupational populations, enhancing the attractiveness of GP contracting services, including three personalized service contents tailored to demand-side considerations: work-related disease prevention (WDP), health education & counseling (HEC), and health-care service (HCS). Second, the complementary incentive policies on the supply-side included income incentives (II), job title promotion (JTP), and education & training (ET). Considering the team collaboration, the income distribution ratio (IDR) was also incorporated into supply-side factors. The contract rate is predicted to increase to 57.8% by 2030 after the GPSP intervention, representing a 15.4% increase on the non-intervention scenario. WDP and HEC have a slightly higher (by 2%) impact on the contract rate than that from HCS. Regarding the supply-side policies, II have a more significant impact on the contract rate than JTP and ET by 3-5%. The maximum predicted contract rate of 75.2% is expected by 2030 when the IDR is 0.5, i.e., the GP receives 50% of the contract income and other members share 50%. The GP service package favorably increased the contract rate among occupational population, particularly after integrating the incentive policies. Specifically, for a given demand level, the targeted content of the package enhanced the attractiveness of contract services. On the supply side, the incentive policies boost GPs' motivation, and the income distribution motivated other team members.

Exploring different classification-dependent QSAR modelling strategies for HDAC3 inhibitors in search of meaningful structural contributors.

Histone deacetylase 3 (HDAC3), a Zn2+-dependent class I HDACs, contributes to numerous disorders such as neurodegenerative disorders, diabetes, cardiovascular disease, kidney disease and several types of cancers. Therefore, the development of novel and selective HDAC3 inhibitors might be promising to combat such diseases. Here, different classification-based molecular modelling studies such as Bayesian classification, recursive partitioning (RP), SARpy and linear discriminant analysis (LDA) were conducted on a set of HDAC3 inhibitors to pinpoint essential structural requirements contributing to HDAC3 inhibition followed by molecular docking study and molecular dynamics (MD) simulation analyses. The current study revealed the importance of hydroxamate function for Zn2+ chelation as well as hydrogen bonding interaction with Tyr298 residue. The importance of hydroxamate function for higher HDAC3 inhibition was noticed in the case of Bayesian classification, recursive partitioning and SARpy models. Also, the importance of substituted thiazole ring was revealed, whereas the presence of linear alkyl groups with carboxylic acid function, any type of ester function, benzodiazepine moiety and methoxy group in the molecular structure can be detrimental to HDAC3 inhibition. Therefore, this study can aid in the design and discovery of effective novel HDAC3 inhibitors in the future.

Modeling of phosphate speciation on goethite surface: Effects of humic acid.

Iron (hydr)oxides and humic acid (HA) are important active components in soils and usually coexist in the environment. The effects of HA on the adsorption and subsequent immobilization of phosphate on iron (hydr)oxide surface are of great importance in studies of soil fertility and eutrophication. In this study, two types of goethite with different particle sizes were prepared to investigate the phosphate adsorption behaviors and complexation mechanisms in the absence or presence of HA by combining multiple characterization and modeling studies. The adsorption capacity of micro- (M-Goe) and nano-sized goethite (N-Goe) for phosphate was 2.02 and 2.04 μmol/m2, which decreased by ∼25% and ∼45% in the presence of 100 and 200 mg/L HA, respectively. Moreover, an increase in equilibrium phosphate concentration significantly decreased the adsorption amount of goethite for HA. Charge distribution-multisite surface complexation (CD-MUSIC) and natural organic matter-charge distribution (NOM-CD) modeling identified five phosphate complexes and their corresponding affinity constants (logKP). Among these phosphate complexes, FeOPO2OH, (FeO)2PO2, and (FeO)2POOH species were predominant complexes on the surface of both M-Goe and N-Goe across a wide range of pH and initial phosphate concentrations. The presence of HA had little effect on the coordination mode and logKP of phosphate on goethite surface. These results and the obtained model parameters shed new lights on the interfacial reactivity of phosphate at the goethite-water interface in the presence of HA, and may facilitate further prediction of the environmental fate of phosphate in soils and sediments.

Similarity judgements: the comparison of normative predictions and subjective evaluations – A study of the ratio model of similarity in social context

Similarity judgements: the comparison of normative predictions and subjective evaluations – A study of the ratio model of similarity in social context

Spatiotemporal Variation, Meteorological Driving Factors, and Statistical Models Study of Lake Surface Area in the Yellow River Basin

Spatiotemporal Variation, Meteorological Driving Factors, and Statistical Models Study of Lake Surface Area in the Yellow River Basin

Pan‐Arctic distribution modeling reveals climate‐change‐driven poleward shifts of major gelatinous zooplankton species

AbstractAnthropogenic activities, including climate change, are hypothesized to cause increases in gelatinous zooplankton population sizes and blooms. In the most rapidly changing ecosystem, the Arctic Ocean, this hypothesis has not yet been verified, and gelatinous zooplankton is commonly excluded from large‐scale modeling studies. Our modeling study is based on an extensive biogeographic dataset, aggregating from four open‐source databases (Ocean Biodiversity Information System, Global Biodiversity Information Facility, Jellyfish Database Initiative, and PANGAEA). It includes data on eight of the most reported gelatinous zooplankton taxa of the pan‐Arctic region (Aglantha digitale, Sminthea arctica, Periphylla periphylla, Cyanea capillata, Oikopleura vanhoeffeni, Fritillaria borealis, Mertensia ovum, and Beroe spp.). By coupling three‐dimensional species distribution models with oceanographic components from the Max Planck Institute Earth System Model (MPI‐ESM1.2), run for historical (1950–2014) and future (2050–2099) periods under the shared socioeconomic pathway SSP370 scenario forcing, we identified species with expanding or contracting habitat ranges in response to climate change. Our projections indicated a general tendency for gelatinous zooplankton distributions to shift, with varying degrees of suitable habitat expansion (largest for the scyphozoan C. capillata ~ +180%) or contraction (largest for the hydrozoan Sm. arctica ~ −15%). Seven of the eight species modeled, which—similar to the majority of gelatinous taxa occurring in the Arctic Ocean—predominantly represented arcto‐boreal and boreal taxa, are projected to shift to northern latitudes. Hence, profound impacts on the Arctic marine environment and associated ecosystem services can be expected.

Investigating the neurobiology of maternal opioid use disorder and prenatal opioid exposure using brain organoid technology

Over the past two decades, Opioid Use Disorder (OUD) among pregnant women has become a major global public health concern. OUD has been characterized as a problematic pattern of opioid use despite adverse physical, psychological, behavioral, and or social consequences. Due to the relapsing–remitting nature of this disorder, pregnant mothers are chronically exposed to exogenous opioids, resulting in adverse neurological and neuropsychiatric outcomes. Collateral fetal exposure to opioids also precipitates severe neurodevelopmental and neurocognitive sequelae. At present, much of what is known regarding the neurobiological consequences of OUD and prenatal opioid exposure (POE) has been derived from preclinical studies in animal models and postnatal or postmortem investigations in humans. However, species-specific differences in brain development, variations in subject age/health/background, and disparities in sample collection or storage have complicated the interpretation of findings produced by these explorations. The ethical or logistical inaccessibility of human fetal brain tissue has also limited direct examinations of prenatal drug effects. To circumvent these confounding factors, recent groups have begun employing induced pluripotent stem cell (iPSC)-derived brain organoid technology, which provides access to key aspects of cellular and molecular brain development, structure, and function in vitro. In this review, we endeavor to encapsulate the advancements in brain organoid culture that have enabled scientists to model and dissect the neural underpinnings and effects of OUD and POE. We hope not only to emphasize the utility of brain organoids for investigating these conditions, but also to highlight opportunities for further technical and conceptual progress. Although the application of brain organoids to this critical field of research is still in its nascent stages, understanding the neurobiology of OUD and POE via this modality will provide critical insights for improving maternal and fetal outcomes.

Revealing the contribution of corporate sustainability practices to financial performance: Case of BIST Sustainability 25 Index companies

The purpose of the paper is to study the impact of corporate sustainability practices on the financial performance of companies included in the BIST Sustainability 25 Index. To assess the efficiency and quality of corporate sustainability, general (ESG Disclosure Index) and partial (Environmental Disclosure Index, Social Disclosure Index, and Corporate Governance Disclosure Index) indices were used, calculated based on content analysis of sustainability reports. Based on the two given types of indices and four types of financial performance indicators (return on assets, return on equity, assets turnover ratio, and Tobin’s Q), two types of regression models (GEN models and PART models) were built, and eight analytical models were examined. Company size and leverage were included as control variables in each model. The regression analysis results were contradictory, partially confirming the conclusions of some scientists and refuting the findings of others. A study of GEN models revealed that companies implementing more effective general corporate sustainability practices have a significant positive impact only on return on equity; as for other measures (return on assets, assets turnover ratio, and Tobin’s Q), an insignificant relationship between them and ESG Disclosure Index was found. Results of the PART models analysis revealed a significant positive effect of the Social Disclosure Index on return on equity and assets turnover ratio and a negative relationship between the Corporate Governance Disclosure Index and assets turnover ratio. Using control variables for the two types of models showed a significant negative effect of company size on Tobin’s Q. AcknowledgmentThis study was supported by the Ministry of Education and Culture of Ukraine within the project “Development of a mechanism for the sustainable development of economic systems in the conditions of military operations and post-war recovery of the economy” (Registration number of the project: 0124U000463).

Molecular insights into the antioxidant and anticancer properties: A comprehensive analysis through molecular modeling, docking, and dynamics studies.

Plants are rich sources of therapeutic compounds that often lack the side effects commonly found in synthetic chemicals. Researchers have effectively synthesized pharmaceuticals from natural sources, taking inspiration from traditional medicine, in their pursuit of modern drugs. This study aims to evaluate the phenolic and flavonoid content of Solanum virginianum seeds using different solvent extracts, enzymatic assays including 2,2-diphenyl-1-picrylhydrazylactivity, reducing power, and superoxide activity. Our phytochemical screening identified active compounds, such as phenols, flavonoids, tannins, and alkaloids. The methanol extract notably possesses higher levels of total phenolic and flavonoid content in comparison to the other extracts. The results highlight the superior antioxidant activity of methanol-extracted leaves, demonstrated by their exceptional IC50 values, which surpass the established standard. In this study, molecular docking techniques were used to assess the binding affinity and to predict the binding conformation of the compounds. Quercetin 3-O beta- d-galactopyranoside displayed a binding energy of -8.35 kcal/mol with several important amino acid residues, PHE222, TRP440, ILE184, LEU192, VAL221, LEU218, SER185, and ALA188. Kaempferol 3-O-beta- l-glucopyranoside exhibited a binding energy of -8.33 kcal/mol, interacting with specific amino acid residues including ALA 441, VAL318, VAL322, MET307, ILI409, GLY442, and PHE439. The results indicate that the methanol extract has a distinct composition of biologically active constituents compared to the other extracts. Overall, seeds exhibit promise as natural antioxidants and potential agents for combating cancer. This study highlights the significance of utilizing the therapeutic capabilities of natural compounds and enhancing our comprehension of their pharmacological characteristics.

A Systematic Review of Simulation in Burn Care: Education, Assessment, and Management.

Assessment and management of burns require nuanced, timely interventions in high-stake settings, creating challenges for trainees. Simulation-based education has become increasingly popular in surgical and nonsurgical subspecialties to supplement training without compromising patient safety. This study aimed to systematically review the literature on existing burn management-related simulations. A systematic review was conducted according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses guidelines. Articles describing burn-specific surgical and nonsurgical simulation models were included. The model type, study description, simulated skills, assessment methods, fidelity, cost, and outcomes were collected. Of 3,472 articles, 31 met inclusion criteria. The majority of simulations were high-fidelity (n=17, 54.8%). Most were immersive (n=17, 54.8%) and used synthetic benchtop models (n=13, 41.9%), whereas none were augmented/virtual reality. Simulations of acute and early surgical intervention techniques (n=16, 51.6%) and burn wound assessments (n=15, 48.4%) were the most common, whereas burn reconstruction was the least common (n=3, 9.7%). Technical skills were taught more often (n=29, 93.5%) than non-technical skills (n=15, 48.4%). Subjective assessments (n=18, 58.1%) were used more often than objective assessments (n=23, 74.2%). Of the studies that reported costs, 91.7% (n=11) reported low costs. This review identified the need to expand burn simulator options, especially for burn reconstruction, and highlighted the paucity of animal, cadavers, and augmented/virtual reality models. Developing validated, accessible burn simulations to supplement training may improve education, patient safety, and outcomes.

Orbea variegata (L.) Haw in skin carcinogenesis: insights from an in vivo male Swiss mouse model study

ABSTRACT Skin cancer is the most widespread type of malignant tumor representing a major public health concern. Considering the numerous side effects associated with conventional treatments, phytotherapy may be regarded as a viable medicinal alternative. This study aimed to investigate the therapeutic potential of Orbea variegata (L.) Haw, an ornamental plant, in treating skin cancer using an animal model induced by a combination of ultraviolet (UV) irradiation and sulfuric acid treatment. The hydroethanolic extract of Orbea variegata underwent phytochemical characterization, identifying the presence of reducing sugars, coumarins, alkaloids, flavonoids, tannins, and saponins through qualitative screening. Quantitative analysis demonstrated significant amounts of phenolic compounds (29.435 ± 0.571 mg GAE/g of dry extract), flavonoids (6.711 ± 0.272 mg QE/g of dry extract), and tannins (274.037 ± 11.3 mg CE/g of dry extract). The administration the hydroethanolic extract in two concentrations (1 or 2 g/kg) to male Swiss mice exhibited no marked adverse effects, as evidenced by serum aspartate aminotransferase (AST) and alanine aminotransferase (ALT) enzyme activity levels. In addition, the extract significantly reduced skin hyperplasia and inflammation induced by UV/sulfuric acid treatment as noted in tissue analyses and decreased protein expression of nuclear proliferation marker (Ki-67). This improvement was associated with a marked decrease in oxidative stress, as indicated by diminished lipid peroxidation levels, and restoration of the activity of endogenous antioxidant enzyme catalase (CAT) to control levels. Our findings demonstrated the potential of Orbea variegata hydroethanolic extract to be considered as a treatment for skin cancer, exhibiting its apparent safety and efficacy in reducing inflammation and carcinogenesis in a UV/sulfuric acid-induced Swiss mouse model, attributed to its phytochemical content and associated antioxidant activities.

Exploring Mechanisms for Model‐Dependency of the Stratospheric Response to Arctic Warming

AbstractThe Arctic is estimated to have warmed up to four times faster than the rest of the globe since the 1980s. There is significant interest in understanding the mechanisms by which such warming may impact weather and climate at lower latitudes. One such mechanism is the “stratospheric pathway”; Arctic warming is proposed to induce a wave‐driven weakening of the stratospheric polar vortex, which may subsequently impact large‐scale tropospheric circulation. However, recent comprehensive model studies have found systematic differences in both the magnitude and sign of the stratospheric response to Arctic warming. Using a series of idealized model simulations, we show that this response is sensitive to characteristics of the warming and mean polar vortex strength. In all simulations, imposed polar warming amplifies upward wave propagation from the troposphere, consistent with comprehensive models. However, as polar warming strength and depth increases, the region through which waves can propagate is narrowed, inducing wave breaking and deceleration of the flow in the lower stratosphere. Thus, the mid‐stratosphere is less affected, with reduced sudden stratospheric warming frequency for stronger and deeper warming compared to weaker and shallower warming. We also find that the sign of the stratospheric response depends on the mean strength of the vortex, and that the stratospheric response in turn plays a role in the magnitude of the tropospheric jet response. Our results help explain the spread across multimodel ensembles of comprehensive climate models.

Shell model study of 92Mo and systematic features of the N = 50 isotones

Abstract The level structures of 92Mo have been investigated using the shell model code nushellx@msu within two large model spaces containing neutron core excitations across the N = 50 closed shell. The calculated results are compared with the available experimental results, and reasonable agreements are obtained. The level structures of 92Mo, especially the levels come from neutron core excitations, are interpreted by the present calculations. The systematic features of neutron core excitations in the even-even N = 50 isotones have also been investigated.&amp;#xD;

Cost-Effectiveness Analysis of Digital Breast Tomosynthesis and Mammography in Breast Cancer Screening: A Markov Modeling Study.

Mammography (MG) has demonstrated its effectiveness in diminishing mortality and advanced-stage breast cancer incidences in breast screening initiatives. Notably, research has accentuated the superior diagnostic efficacy and cost-effectiveness of digital breast tomosynthesis (DBT). However, the scope of evidence validating the cost-effectiveness of DBT remains limited, prompting a requisite for more comprehensive investigation. The present study aimed to rigorously evaluate the cost-effectiveness of DBT plus MG (DBT-MG) compared to MG alone within the framework of Taiwan's National Health Insurance program. All parameters for the Markov decision tree model, encompassing event probabilities, costs, and utilities (quality-adjusted life years, QALYs), were sourced from reputable literature, expert opinions, and official records. With 10,000 iterations, a 2-year cycle length, a 30-year time horizon, and a 2% annual discount rate, the analysis determined the incremental cost-effectiveness ratio (ICER) to compare the cost-effectiveness of the two screening methods. Probabilistic and one-way sensitivity analyses were also conducted to demonstrate the robustness of findings. The ICER of DBT-MG compared to MG was US$5971.5764/QALYs. At a willingness-to-pay (WTP) threshold of US$33,004 (Gross Domestic Product of Taiwan in 2021) per QALY, more than 98% of the probabilistic simulations favored adopting DBT-MG versus MG. The one-way sensitivity analysis also shows that the ICER depended heavily on recall rates, biopsy rates, and positive predictive value (PPV2). DBT-MG shows enhanced diagnostic efficacy, potentially diminishing recall costs. While exhibiting a higher biopsy rate, DBT-MG aids in the detection of early-stage breast cancers, reduces recall rates, and exhibits notably superior cost-effectiveness.

The Suppressive Effect of Novel Hydrazones‐Tethered Imidazoles in HCT‐116 and HT‐29 Colorectal Cancer Cells: Synthesis, Biological Activity and Molecular Modeling Studies

AbstractA series of hybrid compounds containing both the imidazole ring and the hydrazone moiety have been synthesized. Synthesized compounds were characterized by various spectral techniques, including FT‐IR, 1H‐NMR, 13C‐NMR, and HRMS. The compounds were evaluated for their antiproliferative activities on colorectal cancer cells HCT‐116 and HT‐29 in a time‐dependent manner. Among them, some compounds exhibited remarkable anti‐cancer activity with a less cytotoxic effect on non‐cancerous cell lines, especially HRK‐2 with IC50 value of 1.35±0.18 μM in HCT‐116 cells and HRK‐5 with IC50 value of 2.67±0.61 μM in HT‐29 cells. Investigations of colon cancer cell death were performed, and the most active compounds were found to trigger cell death via nuclear localization and induce S phase arrest of the colon cancer cell. Moreover, molecular modeling studies for the synthesized compounds was performed to predict their binding affinities toward the active site of BCL‐2. The findings of the molecular modeling investigations were highly consistent with those of the cytotoxicity results.

Isolation and characterization of thymoquinone from Nigella sativa essential oil: antioxidant and antibacterial activities, molecular modeling studies, and cytotoxic effects on lung cancer A549 cells

Thymoquinone (TQ), a bioactive compound found in Nigella sativa seeds, has gained considerable attention due to its potential therapeutic properties. This study aimed to isolate and characterize TQ from Nigella sativa essential oil and evaluate its antioxidant capacity, antibacterial activity, and cytotoxic effects on lung cancer A549 cells. Moreover, The binding potential of TQ to Keap1 (Kelch-like ECH associated protein 1) was investigated through molecular docking. The stability of the resulting complex was evaluated through molecular dynamics (MD) simulation. The CUPRAC assay revealed significant antioxidant capacity of TQ, as indicated by its high molar absorptivity coefficient. TQ also demonstrated notable free radical scavenging activity, with efficacy increasing with concentration. In terms of antiquorum sensing activity, TQ displayed effectiveness against all tested virulence factors in P. aeruginosa PAO1 and Chromobacterium violaceum in different range. Additionally, TQ induced cytotoxicity in non-small lung cancer cells, inhibiting cell viability. In conclusion, this study successfully isolated and characterized TQ from Nigella sativa seeds and demonstrated its remarkable antioxidant capacity, antibacterial activity, and cytotoxic effects on lung cancer cells. These findings suggest the potential of TQ for various applications in the food and pharmaceutical industries. The wet-lab study demonstrated that TQ had an antioxidant effect. The TQ was found to have high binding potential to Keap1 as it formed four conventional hydrogen bonds with the protein. The resulting Keap1-TQ complex was also found to be stable. Further research is warranted to explore the therapeutic potential of TQ and develop novel treatments based on its properties.