Overview on the Development of Electrochemical Immunosensors by the Signal Amplification of Enzyme- or Nanozyme-Based Catalysis Plus Redox Cycling.

Enzyme-linked electrochemical immunosensors have attracted considerable attention for the sensitive and selective detection of various targets in clinical diagnosis, food quality control, and environmental analysis. In order to improve the performances of conventional immunoassays, significant efforts have been made to couple enzyme-linked or nanozyme-based catalysis and redox cycling for signal amplification. The current review summarizes the recent advances in the development of enzyme- or nanozyme-based electrochemical immunosensors with redox cycling for signal amplification. The special features of redox cycling reactions and their synergistic functions in signal amplification are discussed. Additionally, the current challenges and future directions of enzyme- or nanozyme-based electrochemical immunosensors with redox cycling are addressed.

In-Depth Structural Simplification of Celangulin V: Design, Synthesis, and Biological Activity.

Celangulin V is a novel botanical insecticide with significant bioactivity and a unique molecular target, but its complex polyol ester structure hinders its broader application in agriculture. To discover new analogues of celangulin V with a simpler structure and enhanced biological activities, we initiated a research project aimed at simplifying its structure and assessing insecticidal efficacy. In this study, a series of novel 1-tetralone derivatives were designed via a structure-based rational design approach and synthesized by a facile method. The biological activities of the target compounds were determined against Mythimna separata (M. separata), Plutella xylostella, and Rhopalosiphum padi. The results revealed that most of the synthesized compounds exhibited superior activities compared to celangulin V. Remarkably, the insecticidal activity of compound 6.16 demonstrated 102-fold greater stomach toxicity than celangulin V against M. separata. In addition, certain compounds showed significant contact toxicity against M. separata, a finding not reported previously in the structural optimization studies of celangulin V. Molecular docking analysis illustrated that the binding pocket of compound 6.16 with the H subunit of V-ATPase was the same as celangulin V. This study presents novel insights into the structural optimization of botanical pesticides.

Enhanced ophthalmic bioavailability and stability of atropine sulfate via sustained release particles using polystyrene sulfonate resin.

Atropine sulfate (ATS) eye drops at low concentrations constitute a limited selection for myopia treatment, with challenges such as low ophthalmic bioavailability and inadequate stability. This study proposes a novel strategy by synthesizing ophthalmic sodium polystyrene sulfonate resin (SPSR) characterized by a spherical shape and uniform size for cationic exchange with ATS. The formulation of ATS@SPSR suspension eye drops incorporates xanthan gum and hydroxypropyl methylcellulose (HPMC) as suspending agents. In vitro studies demonstrated that ATS@SPSR suspension eye drops exhibited sustained release characteristics, and tropic acid, its degradation product, remained undetected for 30 days at 40 °C. The ATS levels in the tear fluids and aqueous humor of New Zealand rabbits indicated a significant increase in mean residence time (MRT) and area under the drug concentration-time curve (AUC0-12h) for ATS@SPSR suspension eye drops compared to conventional ATS eye drops. Moreover, safety assessment confirmed the non-irritating nature of ATS@SPSR suspension eye drops in rabbit eyes. In conclusion, the cation-responsive sustained-release ATS@SPSR suspension eye drops enhanced the bioavailability and stability of ATS, offering a promising avenue for myopia treatment.

Lutein Loaded in ß-Cyclodextrin Metal-Organic Frameworks for Stability and Solubility Enhancements.

Lutein (Lut) is a recognized nutritional supplement known for its antioxidative and anti-inflammatory properties, crucial in mitigating ocular disease. However, enhancements to Lut stability and solubility remain challenges to be addressed in the healthcare industry. Herein, we fabricated and evaluated a food-grade highly porous ß-cyclodextrin metal-organic framework (ß-CD-MOF) for its ability to encapsulate Lut. Lut stability considerably improved when loaded into ß-CD-MOF to form a Lut@ß-CD-MOF complex, which exhibited better stability than Lut loaded into the γ-cyclodextrin metal-organic framework (Lut@γ-CD-MOF), Lut@ß-CD, and commercial product (Blackmores™) at 40°C, 60°C, and 70°C, respectively. The solubility of Lut@ß-CD-MOF in water increased by 26.8-fold compared to raw Lut at 37°C. Lut@ß-CD-MOF exhibited greater hydrophilicity, as determined by measuring the water contact angle. Molecular docking and other characterizations of Fourier transform infrared spectroscopy and powder X-ray diffraction confirmed that Lut was successfully encapsulated in the chamber formed by the three cyclodextrins in ß-CD-MOF. Thermogravimetric analysis and Raman spectroscopy demonstrated that Lut distributed in the ß-CD-MOF cavity deeply improved Lut stability and solubility. In conclusion, our findings underscored the function of ß-CD-MOF in enhancing Lut stability and solubility for formulation applications.

Purification of gamma-cyclodextrin via selective coordination with potassium ions to form metal-organic frameworks.

Efficient purification of gamma-cyclodextrin (γ-CD) is always challenging due to its structural similarity to other CDs and low crystallinity in water. In addressing this issue, an approach was proposed based on the formation mechanism of cyclodextrin metal-organic frameworks (CD-MOFs). This method involved the selective coordination of CDs mixture with potassium ions in water, facilitated by ethanol-induced crystallization, leading to the purification of γ-CD. The results showed that potassium ions enhanced γ-CD crystallization, and ethanol was crucial to selectively coordinating potassium ions with γ-CD. The characterizations revealed that the resulting CD-MOFs exhibited a small particle size, high surface area, and high thermal stability, and was identical to γ-CD-MOF, further indicating the final γ-CD with high purity. The separation factors of γ-CD/α-CD and γ-CD/ß-CD were 309 and 260, respectively. Moreover, this method was validated through its application to the industrial enzymatic CDs mixture. The purification of γ-CD could achieve 99.99 ± 0.01 % after four crystallization cycles. Therefore, selectively coordinating with potassium ions to form MOFs provided a valuable reference for the purification of γ-CD and even the direct synthesis of γ-CD-MOF from CDs mixture. This advancement will also benefit the future production and application of γ-CD.

Glycyrrhetinic acid loaded in milk-derived extracellular vesicles for inhalation therapy of idiopathic pulmonary fibrosis.

Idiopathic pulmonary fibrosis (IPF) is a chronic, progressive, and life-threatening lung disease for which treatment options are limited. Glycyrrhetinic acid (GA) is a triterpenoid with multiple biological effects, such as anti-inflammatory and anti-fibrotic properties. Herein, inhalable milk-derived extracellular vesicles (mEVs) encapsulating GA (mEVs@GA) were screened and evaluated for IPF treatment. The results indicated that the loading efficiency of GA in mEVs@GA was 8.65%. Therapeutic effects of inhalable mEVs@GA were investigated in vitro and in vivo. The mEVs@GA demonstrated superior anti-inflammatory effects on LPS-stimulated MHS cells. Furthermore, repeated noninvasive inhalation delivery of mEVs@GA in bleomycin-induced IPF mice could decrease the levels of transforming growth factors ß1 (TGF-ß1), Smad3 and inflammatory cytokines IL-6, IL-1ß and TNF-α. The mEVs@GA effectively diminished the development of fibrosis and improved pulmonary function in the IPF mice model at a quarter of the dose compared with the pirfenidone oral administration group. Additionally, compared to pirfenidone-loaded mEVs, mEVs@GA demonstrated superior efficacy at the same drug concentration in the pharmacodynamic study. Overall, inhaled mEVs@GA have the potential to serve as an effective therapeutic option in the treatment of IPF.

Controlled release of vitamin A palmitate from crosslinked cyclodextrin organic framework for dry eye disease therapy.

Controlled release drug delivery systems of eye drops are a promising ophthalmic therapy with advantages of good patient compliance and low irritation. However, the lack of a suitable drug carrier for ophthalmic use limits the development of the aforementioned system. Herein, the crosslinked cyclodextrin organic framework (COF) with a cubic porous structure and a uniform particle size was synthesized and applied to solidify vitamin A palmitate (VAP) by using the solvent-free method. The VAP@COF suspension eye drops were formulated by screening co-solvents, suspending agents, and stabilizing agents to achieve a homogeneous state and improve stability. According to the in vitro release study, the VAP@COF suspension exhibited a controlled release of VAP within 12 h. Both the ex vivo corneal contact angle and in vivo fluorescence tracking indicated that the VAP@COF suspension prolonged the VAP residence time on the ocular surface. This suspension accelerated the recovery of the dry eye disease (DED) model in New Zealand rabbits. Furthermore, the suspension was non-cytotoxic to human corneal epithelial cells and non-irritation to rabbit eyes. In summary, the particulate COF is an eye-acceptable novel carrier that sustains release and prolongs the VAP residence time on the ocular surface for DED treatment.

Enhanced Stability and Solidification of Volatile Eugenol by Cyclodextrin-Metal Organic Framework for Nasal Powder Delivery.

Eugenol (Eug) holds potential as a treatment for bacterial rhinosinusitis by nasal powder drug delivery. To stabilization and solidification of volatile Eug, herein, nasal inhalable γ-cyclodextrin metal-organic framework (γ-CD-MOF) was investigated as a carrier by gas-solid adsorption method. The results showed that the particle size of Eug loaded by γ-CD-MOF (Eug@γ-CD-MOF) distributed in the range of 10-150 µm well. In comparison to γ-CD and ß-CD-MOF, γ-CD-MOF has higher thermal stability to Eug. And the intermolecular interactions between Eug and the carriers were verified by characterizations and molecular docking. Based on the bionic human nasal cavity model, Eug@γ-CD-MOF had a high deposition distribution (90.07 ± 1.58%). Compared with free Eug, the retention time Eug@γ-CD-MOF in the nasal cavity was prolonged from 5 min to 60 min. In addition, the cell viability showed that Eug@γ-CD-MOF (Eug content range 3.125-200 µg/mL) was non-cytotoxic. And the encapsulation of γ-CD-MOF could not reduce the bacteriostatic effect of Eug. Therefore, the biocompatible γ-CD-MOF could be a potential and valuable carrier for nasal drug delivery to realize solidification and nasal therapeutic effects of volatile oils.

Supramolecular Structure of the ß-Cyclodextrin Metal-Organic Framework Optimizes Iodine Stability and Its Co-delivery with l-Menthol for Antibacterial Applications.

The spread of upper respiratory tract (URT) infections harms people's health and causes social burdens. Developing targeted treatment strategies for URT infections that exhibit good biocompatibility, stability, and strong antimicrobial effects remains challenging. The dual antimicrobial and antiviral effects of iodine (I2) in combination with the cooling sensation of l-menthol in the respiratory tract can simultaneously alleviate URT inflammation symptoms. However, as both I2 and l-menthol are volatile, addressing stability issues is crucial. In this study, a potassium iodide ß-cyclodextrin metal-organic framework [ß-CD-POF(I)] with appropriate particle size was used to coload and deliver I2 and l-menthol. Primarily, ß-CD-POF(I) was employed as the most efficient carrier to significantly enhance the stability of I2, surpassing any other known protection strategies in the pharmaceutical field (CD complexations, PVP conjugations, and cadexomer iodine). The mechanism underlying the improvement in stability of I2 by ß-CD-POF(I) was investigated through scanning electron microscopy with energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, and molecular docking. The results revealed that the key processes involved in improving stability were the inclusion of I2 by ß-CD cavities in ß-CD-POF(I) and the formation of polyiodide anion between iodine ions and I2. Furthermore, the potential of ß-CD-POF(I) to load and deliver drugs was validated, and coloading of l-menthol and I2 demonstrated reliable stability. ß-CD-POF(I) achieved a rate of URT deposition ≥95% in vitro, and the combined antibacterial effects of coloaded I2 and l-menthol was better than I2 or PVP-I alone, with no irritation noted following URT administration in rabbits. Therefore, the stable coloading of drugs by ß-CD-POF(I), leading to enhanced antimicrobial effects, provides a new strategy for treating URT infections.

Rapid isolation of extracellular vesicles using covalent organic frameworks combined with microfluidic technique.

Extracellular vesicles (EVs) are nano-sized lipid-membrane vesicles involved in intercellular communication and reflecting the physiological and pathological processes of their parental cells. Rapid isolation of EVs with low cost is an essential precondition for downstream function exploration and clinical applications. In this work, we designed a novel EVs isolation device based on the boronated organic framework (BOF) coated recyclable microfluidic chip (named EVs-BD) to separate EVs from cell culture media. Using a reactive oxygen species responsive phenylboronic ester compound, the highly porous BOF with a pore size in the range of 10-300 nm was prepared by crosslinking γ-cyclodextrin metal-organic frameworks. A mussel-inspired polydopamine (PDA)/polyethyleneimine (PEI) coating was employed to pattern BOF on the PDMS substrate of microfluidic channels. The EVs-BD was demonstrated to offer distinct advantages over the traditional ultracentrifugation method, such as operation simplicity and safety, reduced time and expense, and low expertize requirements. All things considered, a novel approach of EV acquisition has been successfully developed, which can be customized easily to meet the requirements of various EV-relevant research.

Spatial-temporal characteristics and driving factors' contribution and evolution of agricultural non-CO2 greenhouse gas emissions in China: 1995-2021.

Comprehending the spatial-temporal characteristics, contributions, and evolution of driving factors in agricultural non-CO2 greenhouse gas (GHG) emissions at a macro level is pivotal in pursuing temperature control objectives and achieving China's strategic goals related to carbon peak and carbon neutrality. This study employs the Intergovernmental Panel on Climate Change (IPCC) carbon emissions coefficient method to comprehensively evaluate agricultural non-CO2 GHG emissions at the provincial level. Subsequently, the contributions and spatial-temporal evolution of six driving factors derived from the Kaya identity were quantitatively explored using the Logarithmic Mean Divisia Index (LMDI) and Geographical and Temporal Weighted Regression (GTWR) methods. The results revealed that the distribution of agricultural non-CO2 GHG emissions is shifting from the central provinces to the northwest regions. Moreover, the dominant driving factors of agricultural non-CO2 GHG emissions were primarily economic factor (EDL) with positive impact (cumulative promotion is 2939.61 million metric tons (Mt)), alongside agricultural production efficiency factor (EI) with negative impact (cumulative reduction is 2208.98 Mt). Influence of EDL diminished in the eastern coastal regions but significantly impacted underdeveloped regions such as the northwest and southwest. In the eastern coastal regions, EI gradually became the absolute dominant driver, demonstrating a rapid reduction effect. Additionally, a declining birth rate and rural-to-urban population migration have significantly amplified the driving effects of the population factor (RP) at a national scale. These findings, in conjunction with the disparities in geographic and socioeconomic development among provinces, can serve as a guiding framework for the development of a region-specific roadmap aimed at reducing agricultural non-CO2 GHG emissions.

Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation.

Celangulin V is a natural ß-dihydroagarofuran derivative isolated from Celastrus angulatus which shows insecticidal activity in many agricultural pests. Using celangulin V as a molecular probe, we find out a new pesticide target: subunit H of V-ATPase. To explore the potential application of this novel target, lead sulfonamides have been found through virtual screening. Combined with the previous work, 46 sulfonamide derivatives are designed and synthesized. All target compounds are first screened for their insecticidal activities against Mythimna separata. The results of bioassay reveal that most of the designed compounds exhibit significant insecticidal activities against third-instar larvae of M. separata under the concentration of 10 mg/mL, and compound 8.4 shows the highest activity with LC50 value of 1.72 mg/mL, 15-fold smaller than that of celangulin V (25.89 mg/mL). Molecular docking results further indicated that compound 8.4 might serve as a potential inhibitor of the subunit H of V-ATPase. This study provides a potential sulfonamide candidate compound for the M. separata control.

Research on waste gas treatment technology and comprehensive environmental performance evaluation for collaborative management of pollution and carbon in China's pharmaceutical industry based on life cycle assessment (LCA).

China is the largest industrial and pharmaceutical country in the world. The pharmaceutical industry, being a highly polluting sector, is the primary target of environmental regulation in the industry. The rapid development of pharmaceutical industry has posed a severe challenge to the environmental protection strategy of "carbon reduction and carbon neutrality" and the goal of "synergizing the reduction of pollution and carbon emissions" in China's "14th Five-Year Plan". Therefore, this paper starts from the whole industry, takes the life cycle of the whole production process of the pharmaceutical industry as the guidance, and selects a pharmaceutical company in Tianjin as the research object. Then using Life Cycle Assessment (LCA) to Characterization, Standardization, and Weighting the environmental impact of the waste gas treatment process before and after improvement based on waste gas emission characteristics from the pharmaceutical factory. LCA results show that GWP and AP are the most important environmental impact types, which account for >85 % of the total characterization value. I and II - Chemical Pharmaceutical Stage is the critical life cycle stage, accounting for over 80 % of the total characteristic values. This research proposes emission reduction countermeasures based on LCA results and simulates Emission reduction scenarios and economic evolution. If effectively implementing emission reduction countermeasures, reducing the environmental characterization value by 80 to 90 %, and generating economic benefit of 2.66 × 108 RMB/year. This research could guide improvement plans and emission reduction countermeasures of waste gas treatment in the pharmaceutical industry, which realizes collaborative management about efficient reduction of pollution and carbon and generates significant environmental, technological, economic, and social benefits.

Achilles' Heel of currently approved immune checkpoint inhibitors: immune related adverse events.

Immunotherapy has revolutionized the cancer treatment landscape by opening up novel avenues for intervention. As the use of immune checkpoint inhibitors (ICIs) has exponentially increased, so have immune-related adverse events (irAEs). The mechanism of irAEs may involve the direct damage caused by monoclonal antibodies and a sequence of immune responses triggered by T cell activation. Common side effects include dermatologic toxicity, endocrine toxicity, gastrointestinal toxicity, and hepatic toxicity. While relatively rare, neurotoxicity, cardiotoxicity, and pulmonary toxicity can be fatal. These toxicities pose a clinical dilemma regarding treatment discontinuation since they can result in severe complications and necessitate frequent hospitalization. Vigilant monitoring of irAEs is vital in clinical practice, and the principal therapeutic strategy entails the administration of oral or intravenous glucocorticoids (GSCs). It may be necessary to temporarily or permanently discontinue the use of ICIs in severe cases. Given that irAEs can impact multiple organs and require diverse treatment approaches, the involvement of a multidisciplinary team of experts is imperative. This review aims to comprehensively examine the pathogenesis, clinical manifestations, incidence, and treatment options for various irAEs.

Synthesis, and Insecticidal Activities of Propargyloxy-Diphenyl Oxide-Sulfonamide Derivatives.

Agricultural pests are the primary contributing factor to crop yield reduction, particularly in underdeveloped regions. Despite the significant efficacy of pesticides in pest control, their extensive use has led to the drug-fast of insecticide resistance. Developing of new environmentally friendly plant-based pesticides is an urgent necessity. In this study, a series of diaryl ether compounds containing propargyloxy and sulfonamide groups were designed. The synthesis of these 36 compounds primarily relied on nuclear magnetic resonance for structure determination, while single-crystal X-ray diffraction was employed for certain compounds. Meanwhile, the insecticidal activities against Mythimna separata were also assessed. Some of the compounds exhibited significantly enhanced activity, the LC50 value of the highest activity compound TD8 (0.231 mg/mL) demonstrating respective increases by 100-fold compared to the plant pesticide celangulin V (23.9 mg/mL), and a 5-fold increase with the positive control L-1 (1.261 mg/mL). The interaction between the target compound and the target, as well as the consistency of the target, were verified through symptomological analysis and molecular docking. The structure-activity relationships were also conducted. This study offered a novel trajectory for the advancement and formulation of future pesticides.

The attenuated African swine fever vaccine HLJ/18-7GD provides protection against emerging prevalent genotype II variants in China.

Genetic changes have occurred in the genomes of prevalent African swine fever viruses (ASFVs) in the field in China, which may change their antigenic properties and result in immune escape. There is usually poor cross-protection between heterogonous isolates, and, therefore, it is important to test the cross-protection of the live attenuated ASFV vaccines against current prevalent heterogonous isolates. In this study, we evaluated the protective efficacy of the ASFV vaccine candidate HLJ/18-7GD against emerging isolates. HLJ/18-7GD provided protection against a highly virulent variant and a lower lethal isolate, both derived from genotype II Georgia07-like ASFV and isolated in 2020. HLJ/18-7GD vaccination prevented pigs from developing ASF-specific clinical signs and death, decreased viral shedding via the oral and rectal routes, and suppressed viral replication after challenges. However, HLJ/18-7GD vaccination did not provide solid cross-protection against genotype I NH/P68-like ASFV challenge in pigs. HLJ/18-7GD vaccination thus shows great promise as an alternative strategy for preventing and controlling genotype II ASFVs, but vaccines providing cross-protection against different ASFV genotypes may be needed in China.

Biodegradable active composite hydrogel packaging for postharvest climacteric bananas preservation.

Climacteric bananas are susceptible to endogenous ethylene and temperature, resulting in dehydration, accelerated senescence and deterioration. The widely-used plastic cling films is particularly complicated due to their high consumption and non-degradability. Herein, this study proposed to fabricate a carboxymethyl cellulose/polyvinyl alcohol/pyrazoic acid (CPP) hydrogel for postharvest banana preservation. The hydrogel demonstrated excellent potential as a packaging film, including natural degradability (complete degradation within 50 days), high tensile performance, transparent visibility and biosafety. As a validation experiment, bananas in a 30 °C environment confirmed the effectiveness of CPP hydrogels in banana postharvest preservation. Compared with the blank control and CP hydrogel, CPP packaging film delayed the processes of browning, dehydration, softening, nutrients loss, ripening and senescence in bananas, thereby maintaining their commercial value. Accordingly, this study demonstrates the potential of hydrogel materials as an alternative strategy to climacteric fruit preservation and plastic film.

Visualization of nasal powder distribution using biomimetic human nasal cavity model.

Nasal drug delivery efficiency is highly dependent on the position in which the drug is deposited in the nasal cavity. However, no reliable method is currently available to assess its impact on delivery performance. In this study, a biomimetic nasal model based on three-dimensional (3D) reconstruction and three-dimensional printing (3DP) technology was developed for visualizing the deposition of drug powders in the nasal cavity. The results showed significant differences in cavity area and volume and powder distribution in the anterior part of the biomimetic nasal model of Chinese males and females. The nasal cavity model was modified with dimethicone and validated to be suitable for the deposition test. The experimental device produced the most satisfactory results with five spray times. Furthermore, particle sizes and spray angles were found to significantly affect the experimental device's performance and alter drug distribution, respectively. Additionally, mometasone furoate (MF) nasal spray (NS) distribution patterns were investigated in a goat nasal cavity model and three male goat noses, confirming the in vitro and in vivo correlation. In conclusion, the developed human nasal structure biomimetic device has the potential to be a valuable tool for assessing nasal drug delivery system deposition and distribution.

Regulatory T cells in lung disease and transplantation.

Pulmonary disease can refer to the disease of the lung itself or the pulmonary manifestations of systemic diseases, which are often connected to the malfunction of the immune system. Regulatory T (Treg) cells have been shown to be important in maintaining immune homeostasis and preventing inflammatory damage, including lung diseases. Given the increasing amount of evidence linking Treg cells to various pulmonary conditions, Treg cells might serve as a therapeutic strategy for the treatment of lung diseases and potentially promote lung transplant tolerance. The most potent and well-defined Treg cells are Foxp3-expressing CD4+ Treg cells, which contribute to the prevention of autoimmune lung diseases and the promotion of lung transplant rejection. The protective mechanisms of Treg cells in lung disease and transplantation involve multiple immune suppression mechanisms. This review summarizes the development, phenotype and function of CD4+Foxp3+ Treg cells. Then, we focus on the therapeutic potential of Treg cells in preventing lung disease and limiting lung transplant rejection. Furthermore, we discussed the possibility of Treg cell utilization in clinical applications. This will provide an overview of current research advances in Treg cells and their relevant application in clinics.

Interactions of Essential Oil Components to Their Payloads in Supramolecular Particulate Carriers of Cyclodextrin Metal-Organic Frameworks.

Essential oil (EO) is widely used in the pharmaceutical, cosmetic, agriculture, and food industries because of its aromatic, antioxidant, and antibacterial properties. However, the weak interactions caused by small contact area with various substrates pose significant challenges to experimental detection and molecular simulation. In this study, the main components and contents of compound essential oil (CEO) were determined by gas chromatography-mass spectrometry (GC-MS) and gas chromatography (GC), respectively. As a result, 11 components were screened out from CEO and their contents were measured. And synthetic essential oil (SEO) was deployed as a simplified CEO model for subsequent research according to the above result. In addition, a porous cyclodextrin metal-organic framework (CD-MOF) was used to load SEO, and the detailed process of experimental determination and molecular simulation prediction of the content of volatile oil components in CD-MOF was shown. The results of experiments and molecular simulations have consistently proved that CD-MOF had a selective absorption effect on SEO components. Furthermore, the interaction mechanism and release characteristics of these components in CD-MOF were investigated. The results of the release kinetics analysis provided references for the identification of the diffusion type of each component. In conclusion, the strategies established in this article provide ideas for the experimental detection and molecular simulation of multi-component competitive existence in carriers under weak interactions.