检索结果-南通市图书馆

Green Energy & Environment 2024年第3期9卷 481-494页

作者： Long Cheng yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing211189China

A novel photo-catalytic system composed of N-doped biochars(NBCs),MnFe_(2)O_(4) and sulfite activation under ultraviolet(NBCs/MnFe_(2)O_(4)/sulfite/UV)was constructed to realize the efficient eliminate of tetracycline(TC).As the carrier of MnFe_(2)O_(4),NBCs were synthesized from alfalfa,which has large specific surface area,graphite like structure and hierarchical porous *** adsorption isotherm indicated that NBCs/MnFe_(2)O_(4)-2:1 had the best adsorption performance for TC(347.56 mg g^(-1)).Through synergistic adsorption and photocatalysis,the removal rate of TC reached 84%,which was significantly higher than that of MnFe_(2)O_(4).Electrochemical impedance spectroscopy(EIS)and Photoluminescence(PL)characterization results showed that the introduction of NBCs improved the separation efficiency of photogenerated electron and hole pairs and enhanced the photocatalytic ***,the adsorption,degradation mechanism and degradation path of TC by the catalyst were systematically analyzed by coupling HPLC–MS measurement with the theoretical *** the advantages of excellent degradation performance,low cost,easy separation and environmental friendliness of NBCs/MnFe_(2)O_(4),this work was expected to provide a new path for the practical application of biochar.

关键词： Biochar MnFe_(2)O_(4) Sulfite Adsorption Photocatalysis

Modeling solubility of oxaprozin and irbesartan in biorelevant complex solutions based on a combination of pH-dependent and micellar solubilization models

在线全文

学校读者我要写书评

暂无评论

CHINESE JOURNAL OF CHEMICAL ENGINEERING 2024年第8期72卷 34-43页

作者： Shen, Chen ji, yuanhui Southeast Univ Sch Chem & Chem Engn Jiangsu Prov Hitech Key Lab Biomed Res Nanjing 211189 Peoples R China

Biological solubility is one of the important basic parameters in the development process of poorly soluble drugs, but the current measurement methods are mainly based on a large number of experiments, which are time-consuming and cost-intensive. There is still a lack of effective theoretical models to accurately describe and predict the biological solubility of drugs to reduce costs. Therefore, in this study, osaprazole and irbesartan were selected as model drugs, and their solubility in solutions containing surfactants and biorelevant media was measured experimentally. By calculating the parameters of each component using the perturbed-chain statistical associating fluid theory (PC-SAFT) model, combined with pH-dependent and micellar solubilization models, the thermodynamic phase behavior of the two drugs was successfully modeled, and the predicted results were in good agreement with the experimental values. These results demonstrate that the model combination used provides important basic parameters and theoretical guidance for the development and screening of poorly soluble drugs and related formulations. (c) 2024 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

关键词： Biorelevant media pH -dependent solubility Micellar solubilization PC-SAFT Active pharmaceutical ingredients POLYCYCLIC AROMATIC-HYDROCARBONS HUMAN GASTROINTESTINAL-TRACT PERTURBED-CHAIN SAFT THERMODYNAMIC MODEL DISSOLUTION MEDIA DRUG SURFACTANT TEMPERATURE BEHAVIOR SALT

Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2024年第2期66卷 263-272页

作者： Kai Ge Yiping Huang yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical *** this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular *** the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'*** results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

关键词： Multi-task machine learning Density functional theory Hydrogen bond interaction Miscibility Solubility

Modeling solubility of oxaprozin and irbesartan in biorelevant complex solutions based on a combination of pH-dependent and micellar solubilization models

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2024年第08期 34-43页

作者： Chen Shen yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical Engineering Southeast University

Biological solubility is one of the important basic parameters in the development process of poorly soluble drugs, but the current measurement methods are mainly based on a large number of experiments, which are time-consuming and cost-intensive. There is still a lack of effective theoretical models to accurately describe and predict the biological solubility of drugs to reduce costs. Therefore, in this study, osaprazole and irbesartan were selected as model drugs, and their solubility in solutions containing surfactants and biorelevant media was measured experimentally. By calculating the parameters of each component using the perturbed-chain statistical associating fluid theory(PC-SAFT) model,combined with pH-dependent and micellar solubilization models, the thermodynamic phase behavior of the two drugs was successfully modeled, and the predicted results were in good agreement with the experimental values. These results demonstrate that the model combination used provides important basic parameters and theoretical guidance for the development and screening of poorly soluble drugs and related formulations.

关键词：

The role of hydrogen bonding in solubilizing camptothecin in hydrophilic and hydrophobic ionic liquids

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Green Chemical Engineering 2024年第04期 489-500页

作者： Xiaotong Zhu Liwen Mu jiahua Zhu Xiaohua Lu yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical Engineering Southeast University State Key Laboratory of Materials-oriented Chemical Engineering College of Chemical Engineering Nanjing Tech University

Utilizing ionic liquid(IL)-water mixtures as selective extraction solvents for raw materials from natural sources represents an efficacious approach; however, elucidating the underlying mechanisms inherent in various types of IL-aqueous solutions continues to pose a significant challenge. In this study, molecular dynamics simulations and density functional theory calculations are employed to illuminate the influence of the functional anion within ILs and the water content on the solvation mechanism and phase separation phenomena observed during the extraction of camptothecin(CPT) using aqueous IL solutions. The simulation results show that the anions in ILs preferentially dissolve CPT through hydrogen bonding at low water concentrations. As the water concentration increases, the hydrophobic IL binds more tightly to CPT, enabling the water to self-aggregate. The anions in hydrophilic IL form hydrogen bonds with water instead, further enhancing the dissolution of CPT. This work reveals the mechanism of phase separation and solvation of different types of IL aqueous solutions, which is helpful in developing new drug extraction and purification technologies.

关键词：

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

理论计算在药物制剂设计中的研究进展

化工学报 2024年第4期75卷 1429-1438页

作者：张政汪妩琼张雅静王康军吉远辉沈阳化工大学化学工程学院辽宁沈阳110142 江苏省生物药物高技术研究重点实验室东南大学化学化工学院江苏南京211189

药物制剂不仅关系国计民生,而且也是国家安全和科技竞争的战略重点。理论计算在药物制剂设计过程中发挥了重要作用,有关药物制剂设计中的现代理论计算方法一直备受关注。近年来,随着人工智能等新兴技术的飞速发展,药物制剂的研发模式也... 详细信息

药物制剂不仅关系国计民生,而且也是国家安全和科技竞争的战略重点。理论计算在药物制剂设计过程中发挥了重要作用,有关药物制剂设计中的现代理论计算方法一直备受关注。近年来,随着人工智能等新兴技术的飞速发展,药物制剂的研发模式也逐渐向大数据驱动的智能设计模式转变。首先,阐述了理论计算在药物制剂设计中的重要性。然后,重点探讨了药物制剂设计中理论计算的研究现状,分别对分子模拟、热力学计算和人工智能等方法进行了归纳和总结,深入分析了各类方法的优缺点。在此基础上,讨论了理论计算在药物制剂设计中面临的挑战,并对其未来发展方向提出了展望,有望为药物制剂的智能设计提供参考与指导。

关键词：药物制剂理论计算分子模拟热力学计算人工智能

维普期刊数据库博看期刊

Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

在线全文

学校读者我要写书评

暂无评论

Frontiers of Chemical Science and Engineering 2023年第10期17卷 1503-1515页

作者： Qiao Chen Mingdong Zhang yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

In this work,the influence of the initial chemical potential gradient,stirring speed,and polymer type on sulfamethoxazole(SMX)crystal growth kinetics was systematically investigated through density functional theory(DFT)calculations,experimental measurements and the two-step chemical potential gradient *** investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth,SMX solubilities in different polymer solutions were *** model polymers effectively improved SMX *** was further found that polyvinylpyrrolidone(PVP)and hydroxypropyl methyl cellulose(HPMC)played a crucial role in inhibiting SMX crystal ***,polyethylene glycol(PEG)promoted SMX crystal *** effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient *** the system containing PEG 6000,crystal growth is dominated by the surface ***,in the system containing PEG 20000,crystal growth is dominated by both the surface reaction and *** addition,DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX,indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth.

关键词： insoluble drugs polymer inhibition crystallization crystal growth kinetics DFT calculations

同方期刊数据库

Hollow MnO_2/GNPs serving as a multiresponsive nanocarrier for controlled drug release

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2020年第5期28卷 1405-1414页

作者： Zheng Zhang yuanhui ji Wei Chen jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China Department of Pharmaceutical Engineering School of EngineeringChina Pharmaceutical UniversityNanjing 210009China

In this work,hollow manganese dioxide/gold nanoparticle(MnO2/GNPs)hybrid drug nanocarriers were prepared by coupling the gold nanoparticles(GNPs)with hollow structure manganese dioxide(MnO2).Among them,GNPs have been used as near-infrared(NIR)-responsive element for photothermal effect under NIR laser *** glutathione(GSH)-responsive and p H-responsive performances of drug release were derived from hollow ***,Doxorubicin hydrochloride(DOX)can be loaded into hollow MnO2/GNPs with the drug loading efficiency up to 82.0%.Moreover,the photothermal effect and GSH-/pH-responsive properties of hollow MnO2/GNPs were *** hollow MnO2/GNPs possessed satisfactory drug release efficiency(ca.87.4%of loaded drug released in 12 h)and have high photothermal conversion efficiency,multiresponsive properties,and ***,the kinetics of drug release was discussed in ***,our finding highlights that the multiresponsive nanocarriers are of great potential in the field of drug controlled release.

关键词： Hollow manganese dioxide Gold nanoparticles Photothermal effect GSH-/pH-responsive properties Drug release

A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2021年第3期34卷 103-112页

作者： Kai Ge yuanhui ji Xiaohua Lu jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China Key Laboratory of Material and Chemical Engineering Nanjing Tech UniversityNanjing 211816China

To improve the stability of nanoparticles in aqueous solution,polymer or surfactant,*** often added in solutions during the preparation process of nanoparticles,which can induce new interfaces that influence the solubility of *** this work,a novel interfacial thermodynamic model for describing the Gibbs energy of the nanoparticles coated by stabilizers was proposed to predict the solubility of *** the developed model,the activity coefficient of nano metal system was determined by Davies model and that of nano drug system by Perturbed-Chain Statistical Associating Fluid Theory(PC-SAFT).The Gibbs energy of the interface was established as a function of molecular parameters via the application for nano metal ***,the model was further used to predict the solubility of nano drugs itraconazole,fenofibrate,and *** was found that the Gibbs energy of the interface plays an important role especially when the radius of nano metal is less than 40 nm,and the developed model can predict the solubility of nano drug with high accuracy in comparison with the experimental data as well as predict the changing trend of solubility of nano drugs that increases as the particle size ***,the stabilization mechanism of stabilizers on nano drugs was studied which provided theoretical guidance for the selection of polymer or surfactant *** findings showed that the developed model can provide a reliable prediction of the solubility of nanoparticles and help to comprehend the stabilization mechanism of the stabilizers on nano drugs with different particle sizes,which is expected to provide important information for the design of nano drugs formulations.

关键词： Nanoparticles Solubility Gibbs energy of the interface PC-SAFT Molecular parameters

Recent advances of pharmaceutical crystallization theories

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2020年第4期28卷 935-948页

作者： jingyun Weng Yiping Huang Dule Hao yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

As a technology of separation and purification,crystallization plays a vital role in diverse industries such as inorganic salt,pharmaceutical,and food industries,which has a huge impact on purity,crystal polymorph,crystal morphology,and particle size distribution of final *** the past few decades,with the rapid advancement of experimental approaches and molecular simulation methods,considerable advances in the interpretation of crystallization mechanisms have been obtained,promoting the investigation and understanding of crystallization theories *** this review,the advances of pharmaceutical crystallization theories in recent years from the perspectives of nucleation and crystal growth are summarized and *** thermodynamic models that are helpful in the study of the crystallization mechanisms will be *** this section,the perturbed-chain statistical associating fluid theory(PC-SAFT)and a chemical-potential-gradient model will be introduced,which have been successfully applied in pharmaceutical solubility prediction,the research of dissolution mechanism as well as dissolution kinetics *** two models are expected to be applied to the study of pharmaceutical crystallization process and ***,molecular simulation based on the interaction between particles can provide structural information,thermodynamics,and dynamics properties of complex systems at the molecular level,like intermolecular interaction and surface adsorption *** and some shortcomings of molecular simulation,especially molecular dynamics simulation,in the field of pharmaceutical crystallization will be expounded.

关键词： Nucleation Crystal growth Thermodynamics Molecular simulation