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Model evaluation for the prediction of solubility of active pharmaceutical Ingredients(APIs) to guide solid–liquid separator design

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Asian Journal of Pharmaceutical Sciences 2018年第3期13卷 265-278页

作者： Kuveneshan Moodley Jürgen Rarey Deresh Ramjugernath Thermodynamics Research Unit School of Engineering University of KwaZulu-Natal Howard College Campus Industrial Chemistry Carl von Ossietzky University Oldenburg

The assumptions and models for solubility modelling or prediction in systems using nonpolar solvents, or water and complex triterpene and other active pharmaceutical Ingredients as solutes aren't well studied. Furthermore, the assumptions concerning heat capacity effects(negligibility, experimental values or approximations) are explored, using non-polar solvents(benzene), or water as reference solvents, for systems with solute melting points in the range of 306–528 K and molecular weights in the range of 90–442 g/mol. New empirical estimation methods for the Δ_(fus)C_(pi) of APIs are presented which correlate the solute molecular masses and van der Waals surface areas with Δ_(fus)C_(pi). Separate empirical parameters were required for oxygenated and non-oxygenated solutes. Subsequently, the predictive capabilities of the various approaches to solubility modelling for complex pharmaceuticals,for which data is limited, are analysed. The solute selection is based on a principal component analysis, considering molecular weights, fusion temperatures, and solubilities in a non-polar solvent, alcohol, and water, where data was available. New NRTL-SAC parameters were determined for selected steroids, by regression. The original UNIFAC, modified UNIFAC(Dortmund), COSMO-RS(OL), and COSMO-SAC activity coefficient predictions are then conducted, based on the availability of group constants and sigma profiles. These are undertaken to assess the predictive capabilities of these models when each assumption concerning heat capacity is employed. The predictive qualities of the models are assessed, based on the mean square deviation and provide guidelines for model selection, and assumptions concerning phase equilibrium, when designing solid–liquid separators for the pharmaceutical industry on process simulation software. The most suitable assumption regarding Δ_(fus)C_(pi) was found to be system specific, with modified UNIFAC(Dortmund) performing well in benzene as a solvent system, while original UNIFAC performs better in aqueou

关键词： Solubility Solid–Liquid Equilibrium Model prediction Active pharmaceutical Ingredients

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Screening and verifying potential NTCP inhibitors from herbal medicinal Ingredients using the LLC-PK1 cell model stably expressing human NTCP

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Chinese Journal of Natural Medicines 2016年第7期14卷 549-560页

作者： SHEN Zhuo-Wei LUO Meng-Yue HU Hai-Hong ZHOU Hui JIANG Hui-Di YU Lu-Shan ZENG Su Institute of Drug Metabolism and Pharmaceutical Analysis Zhejiang Province Key Laboratory of Anti-Cancer Drug ResearchCollege of Pharmaceutical Sciences Zhejiang University

NTCP is specifically expressed on the basolateral membrane of hepatocytes, participating in the enterohepatic circulation of bile salts, especially conjugated bile salts, to maintain bile salts homeostasis. In addition, recent studies have found that NTCP is a functional receptor of HBV and HDV. Therefore, it is important to study the interaction between drugs and NTCP and identify the inhibitors/substrates of NTCP. In the present study, a LLC-PK1 cell model stably expressing human NTCP was established, which was simple and suitable for high throughput screening, and utilized to screen and verify the potential inhibitors of NTCP from 102 herbal medicinal Ingredients. The results showed that ginkgolic acid(GA)(13 : 0), GA(15 : 1), GA(17 : 1), erythrosine B, silibinin, and emodin have inhibitory effects on NTCP uptake of TCNa in a concentration-dependent manner. Among them, GA(13 : 0) and GA(15 : 1) exhibited the stronger inhibitory effects, with IC_(50) values being less than 8.3 and 13.5 mmol·L^(-1), respectively, than the classical inhibitor, cyclosporin A(CsA)(IC_(50) = 20.33 mmol·L^(-1)). Further research demonstrated that GA(13 : 0), GA(15 : 1), GA(17 : 1), silibinin, and emodin were not substrates of NTCP. These findings might contribute to a better understanding of the disposition of the herbal Ingredients in vivo, especially in biliary excretion.

关键词： Herbal medicinal Ingredients Human NTCP Inhibitor Transport Biliary excretion

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Roles of Chinese medicine bioactive Ingredients in the regulation of cellular function of endothelial progenitor cells

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Chinese Journal of Natural Medicines 2014年第7期12卷 481-487页

作者： ZHAO Qi-Tao LI Bao-Feng KONG Hui School of Basic Medicine Shandong University of Traditional Chinese Medicine Affiliated Hospital of Shandong University of Shandong Traditional Chinese Medicine School of Pharmaceutical Sciences Shandong University of Traditional Chinese Medicine

To improve the function of endothelial progenitor cells(EPCs) is one of the goals in Chinese traditional therapy to treat various cardio-celebrovascular diseases. In the past decades, scholars in the field of traditional Chinese medicine(TCM) have found fifteen active compounds to regulate the function of EPC. These metabolites are extracted from thirteen, plant-based Chinese medicine, with majority of them as potent reductive or oxidative hydrophilic molecules containing phenyl groups. These active compounds either enhance the mobilization of EPC, or inhibit their apoptosis through different signaling pathways. In this review, the molecular structure, biophysical properties, and the plant sources of these active Ingredients and their regulatory effects on the function of EPC are summarized, aiming to reveal the modern basis of Chinese medicine for promoting blood circulation and removing blood stasis at the progenitor cell level.

关键词： Chinese medicine bioactive Ingredients Endothelial progenitor cells Cardio-cerebrovascular protection Mobiliza-tion Apoptosis Oxidative stress

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Effects of dietary fiber content and different fiber-rich Ingredients on endogenous loss of fat and fatty acids in growing pigs

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Journal of Animal Science and Biotechnology 2019年第3期10卷 745-758页

作者： Yifan Chen Zhenyu Wang Jian Ding Dongxu Ming Wenhui Wang Zhaoning Jiang Ling Liu Fenglai Wang State Key Laboratory of Animal Nutrition China Agricultural UniversityNo.2 Yuanmingyuan West RoadBeijing 100193China National Animal Husbandry Service Building No.20Maizidian streetChaoyang DistrictBeijing 100125China

Background: Determination of the endogenous loss of fat(ELF) is used to adjust for the estimation of true total tract digestibility(TTTD) of fat in diets and Ingredients.Any factor which affected ELF may further affect the digestibility of fat,including sources and concentrations of fat and fiber in the diet.There are some reports of determining the ELF using regression methods based on different levels of fat intake,while reports on effects of dietary fiber content and different fiber-rich Ingredients in pig diets on ELF are very limited.Therefore,the objective of this study was to determine the effects of dietary fiber content and different fiber-rich Ingredients on endogenous losses of fat and fatty acids at the end of ileum and throughout the entire intestinal tract in growing pigs.Methods: In Exp.1,the effect of fiber content on endogenous loss of fat was determined using six growing pigs(Duroc × Landrace × Yorkshire;27.6 ± 2.4 kg),fitted with a T-cannula at the end of ileum.The experimental design was a 6 × 6 complete Latin square design with six periods of feeding and six diets.The six experimental fat-free diets were formulated to include graded levels of neutral detergent fiber(NDF)(0,40,80,120,160 and 200 g/kg) and soybean hull(SH) was the only fiber source,providing 0,75,150,225,300 and 375 g/kg,respectively.Chromic oxide was included at4 g/kg in all diets as an indigestible marker.In Exp.2,six crossbred growing barrows(27.6 ± 1.6 kg) were used and the experimental design was the same as for Exp.1.The six fat-free diets were formulated to include six common fiber-rich Ingredients and the concentration of NDF was 100 g/kg.The six fiber-rich Ingredients were defatted rice bran(DRB),sugar beet pulp(SBP),rice hull(RH),corn germ meal(CGM),SH and wheat bran(WB) and they were fed at represented250,270,145,250,170 and 280 g/kg in the diet,respectively.Results: In Exp.1,the endogenous loss of fatty acids profile did not change as dietary NDF increased in growing pigs.The endogenous losses of fat,C16:0,C18:0,C18

关键词： Endogenous loss Fat Fatty acids Fiber content Fiber-rich Ingredients Growing pigs

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Methodologies on estimating the energy requirements for maintenance and determining the net energy contents of feed Ingredients in swine:a review of recent work

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Journal of Animal Science and Biotechnology 2018年第3期9卷 518-530页

作者： Zhongchao Li Hu Liu akui Li Zhiqian Lv Ling Liu Changhua Lai Junjun Wang Fenglai Wang Defa Li Shuai Zhang State Key Laboratory of Animal Nutrition Ministry of Agriculture Feed Industry CentreChina Agricultural UniversityBeijing 100193China

In the past two decades, a considerable amount of research has focused on the determination of the digestible(DE) and metabolizable energy(ME) contents of feed Ingredients fed to swine. Compared with the DE and ME systems, the net energy(NE) system is assumed to be the most accurate estimate of the energy actually available to the animal. However, published data pertaining to the measured NE content of Ingredients fed to growing pigs are limited. Therefore, the Feed Data Group at the Ministry of Agricultural Feed Industry Centre(MAFIC) located at China Agricultural University has evaluated the NE content of many Ingredients using indirect calorimetry. The present review summarizes the NE research works conducted at MAFIC and compares these results with those from other research groups on methodological aspect. These research projects mainly focus on estimating the energy requirements for maintenance and its impact on the determination, prediction, and validation of the NE content of several Ingredients fed to swine. The estimation of maintenance energy is affected by methodology, growth stage,and previous feeding level. The fasting heat production method and the curvilinear regression method were used in MAFIC to estimate the NE requirement for maintenance. The NE contents of different feedstuffs were determined using indirect calorimetry through standard experimental procedure in MAFIC. Previously generated NE equations can also be used to predict NE in situations where calorimeters are not available. Although popular, the caloric efficiency is not a generally accepted method to validate the energy content of individual feedstuffs. In the future,more accurate and dynamic NE prediction equations aiming at specific Ingredients should be established, and more practical validation approaches need to be developed.

关键词： Heat production Ingredients Maintenance Net energy Prediction equations Validation

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Journal of Traditional Chinese Medical Sciences 2018年第2期5卷 177-184页

作者： Qian Zhang Shuaibing He Hongyu Wang Yi Zhang Zhaolei Lv Yun Wang School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 100029China

Objective:To predict the potential active Ingredients (PAIs) and mechanism of action of traditional Chinese medicine formulations used to delay aging.Methods:We incorporated the use of quantum-chemistry calculations and machine learning to predict the active Ingredients of some Chinese herbal medicines used to delay aging.Then,a network-pharmacology approach was used to uncover how these PAls delayed aging.Results:Twelve PAls with anti-aging effects were discovered:androsterone,MHP,cortisone,propyl methyl trisulfide,retinol,retinal,cortisol,11-cis-Retinol (2R,3R)-3-hydroxyproline,4,5alpha-Dihydrocortisone (2S)-2-ammonio-6-ureidohexanoate and17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione.Enrichment analyses indicated that a putative compound target and aging target were significantly associated with:regulation of the immune system;insulin receptor signaling pathway;regulation of the mitotic cell cycle;response to nutrient levels;response to oxidative stress;release of cytochrome c from mitochondria;learning or memory;inflammatory response.Conclusions:A novel method was proposed to predict the PAls of anti-aging herbal medicines by incorporating quantum-chemistry calculations and machine learning.Then,a network-pharmacology approach was used to uncover how these PAls delay aging.The information provided by our study on PAls may aid the discovery of anti-aging drugs.

关键词： Quantum chemistry calculations Machine learning Active Ingredients Mechanism Aging

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Cannabidiol and terpenes from hemp-Ingredients for future foods and processing technologies

Journal of Future Foods

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Journal of Future Foods 2021年第2期1卷 113-127页

作者： Chang Chen Zhongli Pan Department of Biological and Agricultural Engineering University of CaliforniaDavisCA 95616USA

Hemp(Cannabis Sativa L.)is a broadly grown plant worldwide.In recent years,the cannabidiol(CBD)and terpene species in hemp have drawn increasing research interests due to their human health benefits and pharmaceutical values such as anti-anxiety,pain-relief,relaxation promotion,anti-inflammation and antimicrobial activities.However,the research and application of hemp CBD and terpenes in food systems are scarcely reported,because of various legal regulations,consumer basis and technological challenges.In addition,processing technologies of hemp such as drying,extraction and purifi cation for stable productions of high quality and food-safe CBD and terpene for food purposes have not been extensively studied,lacking thorough reviews.Therefore,in this comprehensive review,the basic characteristics of hemp CBD and terpenes,and their related legal regulations around the world are summarized;the status and technological challenges in the incorporation of hemp CBD and terpenes in food products,and in processing technologies of hemp biomass are identified and discussed;potential solutions,future trends,and research needs are highlighted.The fi ndings from this review may excite more food-related research on hemp processing and CBD/terpenes applications in foods.It can also help the hemp industry to improve the processing effi ciency of hemp as a valuable bioresource,and for food manufacturers to shape their paths to use hemp CBD and terpenes as future functional food Ingredients.

关键词： Hemp Cannabidiol Terpene Functional foods Ingredients Drying Extraction

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The Olive Fruit Wine Research on the Fermentation Process and Aromatic Ingredients

The Olive Fruit Wine Research on the Fermentation Process an...

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2015 2nd International Conference on Machinery,Materials Engineering,Chemical Engineering and Biotechnology(MMECEB 2015)

作者： Jitian Song Xi Chen Yuchen Song Wei Tian Jianbo Liu College of Mechanical Engineering Tianjin University of Science and Technology

ISBN: (纸本)9781510819092

In order to obtain the olive wine that has pure taste,rich in nutrient.This paper uses the olive juice,olive pomace,and the mixture as fermentation materials.As a result,three different olive wines are obtained.The components in wine are analyzed by GC-MS.The results show that the olive wine made by the mixture has the most aromatic Ingredients.The aromatic Ingredients in olive pomace wine are the smallest.

关键词： Olive wine Fermentation Aromatic Ingredients GC-MS BIOPROCESSING Wine Gas Chromatography-Mass Spectrometry Fermentation Ingredients olive Flavoring Agents CANARIUM NUT

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Research progress on antidepressive active Ingredients and mechanism of Xiaoyaosan

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中国药理学通报 2015年第B11期31卷 123-123页

作者： LIXiao GONGWen-xia ZHOUYu-zhi QINXue-mei ModernResearchCenterforTraditionalChineseMedicine ShanxiUniversityTaiyuan030006

The antidepressive effect of Xiaoyaosan is doubtless by researches while the potential antidepressive ac- tive Ingredients and their mechanisms remain unclear. In order to explain the antidepressive effect of Xiaoyaosan, all of the recent reports were sought out on the current situation of the antidepressive monomer compositions of Xi- aoyaosan and their mechanism. By exploring the relationship between the effects and the active Ingredients, the mechanism and the active Ingredients, the antidepressive active Ingredients such as quercetin, isorhamnetin, isoliquiritigenin, saikosaponinA, saikosaponinD, glycyrrhiz- kaempferol, liquiritin, isoliquiritin, liquiritigenin, inate, paeoniflorin, albiflorin, ferulic acid, curcumin and their mechanism of antidepressive such as regulating the monoamine neurotransmitter systems, regulating the neuroendocrine system, affecting the neural plasticity and neu- affecting the cytokines level, anti-oxidative stress were rotrophic, affecting the cellular and molecular mechanisms , summarized. By the overview in the level of monomer rather than formulae, we uncovered the antidepressive mech- anism of Xiaoyaosan and further confirmed that Xiaoyaosan, as a classic antidepressive Chinese prescription, had many characteristics, such as multi-level , multi-channel, multi-target and so on .

关键词： Xiaoyaosan monomer antidepression active Ingredients mechanism research progress

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The basic Ingredients and scavenging capacities of radical oxygen of peptides from swine blood

The basic ingredients and scavenging capacities of radical o...

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中国生物化学与分子生物学会农业生物化学与分子生物学分会...

作者： Fang Jun~(ab) Jiang Hongmei~a Yun Tian~a Dong Qingping~a Lu Xiangyang~(a*) a College of Bioscience and Biotechnology,Hunan Agricultural University,Changsha 410128,PR China b Hunan Zhenghong Science and Technology Development CO.LTD,Changsha,PR China

BACKGROUND:In China,about five hundred million swine were killed one year.It was about 45% of the world’s.The blood of swine wasn’t utilized except that a little was used as soybean curd,blood bowels and food in our country.It not only wasted the sources but also severe contamination surroundings.RESULTS:The molecular weight of peptides from swine blood were less than 2,100 Da and the majorities were about 1,000Da;the contents of Glu,Val,Met,Ile, Leu,Phe and Lys were higher than swine blood power.The capacity of scavenging OH of peptides from swine blood was the highest among the different oxygen species.CONCLUSION: It was first time to be studied that scavenging capacities of radical oxygen of peptides from swine blood in this article,the results suggested that swine blood had great prospect in food or feed.

关键词： peptides of swine blood （PSB） Ingredients scavenging capacities radical oxygen

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