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Studies on ammonium dinitramide and 3,4-diaminofurazan cocrystal for tuning the hygroscopicity
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作者 Dongdong Hu Yinglei Wang +3 位作者 Chuan Xiao Yifei Hu Zhiyong Zhou Zhongqi Ren 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第9期157-164,共8页
Ammonium dinitramide(ADN)is a promising oxidizer with high energy characteristic,which is a relatively new environmentally friendly oxidizer without halogens and carbon elements.However,ADN has high hygroscopicity whe... Ammonium dinitramide(ADN)is a promising oxidizer with high energy characteristic,which is a relatively new environmentally friendly oxidizer without halogens and carbon elements.However,ADN has high hygroscopicity when exposed to high humidity air,restricting its applications on the solid propellants.In this paper,a novel energetic cocrystal composed of ammonium dinitramide and 3,4-diaminofurazan(DAF)was proposed and successfully synthesized by antisolvent crystallization method,and the properties of the cocrystal were systematically investigated by analytical characterization and theoretical simulation calculations.The formation of the cocrystal was confirmed by powder X-ray diffraction,differential scanning calorimetry,scanning electron microscopy,infrared spectroscopy and Raman spectroscopy,indicating that the synthesized product was a cocrystal.Through theoretical studies,the ADN/DAF cocrystal structure was predicted,and the powder X-ray diffraction,morphology,water sorption capacity of ADN/DAF cocrystal were calculated,which was consistent with experimental phenomena.The results showed that newly prepared cocrystal of ADN/DAF had lower hygroscopicity compared to pure ADN,and the water sorption capacity was reduced from 15.35%to 7.90%.This may be due to the formation of N-H…O medium-strength hydrogen bonds between the ammonium ion of ADN and the O atom of DAF in the cocrystal,which prevents the binding of water molecules in the air and ammonium ions and reduces the probability of ADN binding to water molecules,leading to the reduction of cocrystal hygroscopicity.The newly prepared energetic cocrystal can provide theoretical and technical guidance for the study of the anti-hygroscopicity of ADN and advance the practical application of ADN. 展开更多
关键词 Ammonium dinitramide 3 4-Diaminofurazan HYGROSCOPICITY COCRYSTALLIZATION ADSORPTION KINETICS
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Optimized solubility and bioavailability of genistein based on cocrystal engineering
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作者 Zhipeng Wang Qi Li +8 位作者 Qi An Lixiang Gong Shiying Yang Baoxi Zhang Bin Su Dezhi Yang Li Zhang Yang Lu Guanhua Du 《Natural Products and Bioprospecting》 CSCD 2023年第1期450-463,共14页
With various potential health-promoting bioactivities,genistein has great prospects in treatment of a series of complex diseases and metabolic syndromes such as cancer,diabetes,cardiovascular diseases,menopausal sympt... With various potential health-promoting bioactivities,genistein has great prospects in treatment of a series of complex diseases and metabolic syndromes such as cancer,diabetes,cardiovascular diseases,menopausal symptoms and so on.However,poor solubility and unsatisfactory bioavailability seriously limits its clinical application and market development.To optimize the solubility and bioavailability of genistein,the cocrystal of genistein and piperazine was prepared by grinding assisted with solvent based on the concept of cocrystal engineering.Using a series of analytical techniques including single-crystal X-ray diffraction,powder X-ray diffraction,Fourier transform infrared spectroscopy,differential scanning calorimetry and thermogravimetric analysis,the cocrystal was characterized and confirmed.Then,structure analysis on the basis of theoretical calculation and a series of evaluation on the stability,dissolution and bioavailability were carried out.The results indicated that the cocrystal of genistein and piperazine improved the solubility and bioavailability of genistein.Compared with the previous studies on the cocrystal of genistein,this is a systematic and comprehensive investigation from the aspects of preparation,characterization,structural analysis,stability,solubility and bioavailability evaluation.As a simple,efficient and green approach,cocrystal engineering can pave a new path to optimize the pharmaceutical properties of natural products for successful drug formulation and delivery. 展开更多
关键词 GENISTEIN PIPERAZINE COCRYSTAL SOLUBILITY BIOAVAILABILITY
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A review on cocrystal of active ingredients in traditional Chinese medicine
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作者 Xiao-Qin Ma Ye Peng +1 位作者 Jian Cui Tong-Xiang Liu 《Traditional Medicine Research》 2023年第4期1-13,共13页
In the development of new drugs products,especially the development of traditional Chinese medicine active ingredients,solubility and oral bioavailability are the main factors which are restricting the development of ... In the development of new drugs products,especially the development of traditional Chinese medicine active ingredients,solubility and oral bioavailability are the main factors which are restricting the development of new drugs,whereas the physicochemical properties of active ingredients are the key element to affecting these factors.Pharmaceutical cocrystal provides an excellent opportunity to develop new drugs with excellent physical and chemical properties such as melting point,solubility,stability and bioavailability while retaining the pharmacological properties of individuals active pharmaceutical ingredients among pharmaceutical cocrystal compounds.Traditional Chinese herbal medicine has the characteristics of multiple pathways and multiple targets,mainly because it contains many active ingredients,like cocrystals thereof with many components.The active ingredients extracted from traditional Chinese herbal medicine have a wide range of pharmacological activities,but most of the active ingredients affect the development of traditional Chinese medicine active ingredients due to their physical and chemical properties such as solubility.Traditional Chinese medicine pharmaceutical cocrystals can not only improve the physical and chemical properties of drugs without changing the internal structure of drugs,so as to provide a new scheme for the development of traditional Chinese medicine active ingredients.This paper reviews the research progress of active ingredients of traditional Chinese medicine pharmaceutical cocrystal.The preparation methods of cocrystals are summarized and the advantages of cocrystals are illustrated with examples. 展开更多
关键词 pharmaceutical cocrystal active ingredients of traditional Chinese medicine cocrystal production advantages of cocrystal
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Crystal Structures, Stability, and Solubility Evaluation of a 2:1 Diosgenin-Piperazine Cocrystal 被引量:7
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作者 Ningbo Gong Hongmei Yu +4 位作者 Ying Wang Cheng Xing Kun Hu Guanhua Du Yang Lu 《Natural Products and Bioprospecting》 CAS 2020年第4期261-267,共7页
A cocrystal of diosgenin with piperazine in 2:1 stoichiometry was successfully synthesized.The solid form was prepared by liquid assisted grinding,slurry and crystallization methods.The cocrystal was characterized by ... A cocrystal of diosgenin with piperazine in 2:1 stoichiometry was successfully synthesized.The solid form was prepared by liquid assisted grinding,slurry and crystallization methods.The cocrystal was characterized by powder X-ray diffraction,differential scanning calorimetry,thermogravimetric analysis,Fourier transform infrared spectroscopy,and structure determined by single crystal X-ray diffraction,the hydrogen bonds formed into fish bone structure along the[010]direction and all the molecules packed into 3D layer structure along a axis.After formation of cocrystal,the solubility of diosgenin was improved,and the solubility value in 0.2%SDS solution was approximately 1.5 times as large as that of the parent material. 展开更多
关键词 DIOSGENIN PIPERAZINE COCRYSTAL Characterization SOLUBILITY
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Drug-drug cocrystals:Opportunities and challenges 被引量:3
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作者 Xiaojuan Wang Shuzhang Du +3 位作者 Rui Zhang Xuedong Jia Ting Yang Xiaojian Zhang 《Asian Journal of Pharmaceutical Sciences》 SCIE CAS 2021年第3期307-317,共11页
Recently,drug-drug cocrystal attracts more and more attention.It offers a low risk,low-cost but high reward route to new and better medicines and could improve the physiochemical and biopharmaceutical properties of a ... Recently,drug-drug cocrystal attracts more and more attention.It offers a low risk,low-cost but high reward route to new and better medicines and could improve the physiochemical and biopharmaceutical properties of a medicine by addition of a suitable therapeutically effective component without any chemical modification.Having so many advantages,to date,the reported drug-drug cocrystals are rare.Here we review the drug-drug cocrystals that reported in last decade and shed light on the opportunities and challenges for the development of drug-drug cocrystals. 展开更多
关键词 Drug-drug cocrystal Drug combination COCRYSTAL Physicochemical property
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Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach 被引量:2
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作者 Hao-jie Li Jian-chao Liu +5 位作者 Li Yang Zhen-zhan Yan Yue-wen Lu Ji-min Han Xiao-ting Ren Wei Li 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2022年第6期907-917,共11页
Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidl... Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging problem.In this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular mechanics.Crystal structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface analysis.The C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal formation.The mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic material.Cocrystal structure predicted was compared with the experimental one to verify the accuracy of systematic search approach.There is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and accuracy.The systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have the potential to promote the development of energetic cocrystal by theoretical design. 展开更多
关键词 CL-20 2 4-DNI COCRYSTAL Intermolecular interaction Systematic search
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Intermolecular Interactions, Thermodynamic Properties, Detonation Performance, and Sensitivity of TNT/CL-20 Cocrystal Explosive 被引量:1
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作者 CHEN Peng-Yuan ZHANG Lin +1 位作者 ZHU Shun-Guan CHENG Guang-Bin 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第2期246-256,共11页
Intermolecular interactions and properties of TNT(2,4,6-trinitrotoluene)/CL-20(2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) cocrystal were studied by density functional theory(DFT) methods. Binding energy, natur... Intermolecular interactions and properties of TNT(2,4,6-trinitrotoluene)/CL-20(2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) cocrystal were studied by density functional theory(DFT) methods. Binding energy, natural bond orbital(NBO), and atom in molecules(AIM) analysis were performed to investigate the intermolecular interactions in the cocrystal. Results show that the unconventional CH···O type hydrogen bond plays a key role in forming the cocrystal. The variation tendency of entropy and enthalpy shows that the formation of the cocrystal is an exothermic process and low temperature will be benefit for the assembling of complexes. The calculated detonation velocity of the cocrystal agrees well with the experimental value which is higher than that of the physical mixture of TNT and CL-20. In addition, bond dissociation energies(BDEs) of the weakest trigger bond in TNT/CL-20 complex were calculated and the results show that the TNT/CL-20 complex is thermally stable. Finally, first-principles calculations were performed and analysis of the nitro group Mulliken charge indicates that the cocrystal is less sensitive than pure CL-20. 展开更多
关键词 COCRYSTAL intermolecular interaction DFT detonation performance sensitivity
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Crystal Structure and Characterization of Salicylic Acid-benzene Azimide Cocrystal 被引量:1
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作者 段炯 郭萍 +3 位作者 潘晴晴 吴悠 吴小青 李晖 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第2期289-295,共7页
A new single crystal of 1:1 salicylic acid-benzene azimide was determined and cha-racterized. It belongs to space group P21/n with a = 13.8085(13), b = 5.3846(4), c = 16.7063(13) A and β = 102.331(9)°. ... A new single crystal of 1:1 salicylic acid-benzene azimide was determined and cha-racterized. It belongs to space group P21/n with a = 13.8085(13), b = 5.3846(4), c = 16.7063(13) A and β = 102.331(9)°. Crystals of the title compound, C7H6O3·C6H5N3, were obtained by cocrys- tallization. FT-IR, Raman spectroscopy and TGA-DTA were applied to characterize the title compound as supplemental evidence to prove the formation of the crystal. Our work describes the solubility of the crystal by considering the equilibria between the crystal, components, and solution mixture. 展开更多
关键词 salicylic acid benzene azimide COCRYSTAL hydrogen bonds SOLUBILITY
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Crystal Structure, Hirshfeld Surface Analysis and Quantum Mechanical Study of a Cocrystal Based on 1,3-Di(4-pyridyl)propane and 3-((4~′-Carboxybenzyl)oxy) Benzoic Acid 被引量:1
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作者 魏林恒 王子梁 李明雪 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第9期1367-1373,共7页
A cocrystal based on 1,3-di(4-pyridyl)propane and 3-((4′-carboxybenzyl)oxy)benzoic acid,C13H14N2·C15H12O5,has been synthesized and characterized by single-crystal X-ray diffraction.The compound crystallize... A cocrystal based on 1,3-di(4-pyridyl)propane and 3-((4′-carboxybenzyl)oxy)benzoic acid,C13H14N2·C15H12O5,has been synthesized and characterized by single-crystal X-ray diffraction.The compound crystallizes in monoclinic,space group P21 /c with a = 11.639(4),b = 9.808(3),c = 20.854(6),β = 91.242(7)°,V = 2380.0(13)3,C28H26N2O5,Mr = 470.51,Dc = 1.313 g/cm3,μ(MoKα) = 0.091 mm-1,F(000) = 992,Z = 4,the final R = 0.0677 and wR = 0.1477 for 4175 observed reflections(I 2σ(I)).Intermolecular N H···O hydrogen bonds link two kinds of components into a one-dimensional chain in [10-1] direction and adjacent chains are further arranged into a two-dimensional network by π···π and C H···π interactions.Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the close contacts are mainly focused on weak interactions.The theoretical investigations with HF/6-31G(d) method were performed,and its stability,frontier molecular orbital composition and Mulliken charge distribution were also discussed. 展开更多
关键词 crystal structure QUANTUM Hirshfeld surface hydrogen bond COCRYSTAL
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Theoretical Insight into the Influence of Molecular Ratio on the Stability, Mechanical Property, Solvent Effect and Cooperativity Effect of HMX/DMI Cocrystal Explosive 被引量:1
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作者 李永祥 陈树森 +1 位作者 任福德 金韶华 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第4期562-574,共13页
Molecular dynamics method was employed to study the binding energies of the selected crystal planes of the 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane(HMX)/1,3-dimethyl-2-imidazolidinone(DMI) cocrystal in differ... Molecular dynamics method was employed to study the binding energies of the selected crystal planes of the 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane(HMX)/1,3-dimethyl-2-imidazolidinone(DMI) cocrystal in different molecular molar ratios. The mechanical properties were estimated in different molar ratios. Solvent effects were evaluated and the cooperativity effects were discussed in the HMX···HF···DMI ternary by using the M06-2x/6-311+G(2df,2p) and MP2(full)/6-311+G(2df,2p) methods. The results indicate that the substituted patterns(020) and(100) own the highest binding energies. The stabilities of cocrystals in the 1:1 and 2:1 ratios are the greatest, and thus the HMX/DMI cocrystals prefer cocrystallizing in the 1:1 and 2:1 molar ratios, which have good mechanical properties. The sensitivity change of cocrystal originates from not only the formation of intermolecular interaction but also the increment of bond dissociation energy of the N–NO2 bond. The cooperativity effect appears in the linear complex while the anti-cooperativity effect is found in the cyclic system. DMI binding to HMX is not energetically and structurally favored in the presence of HF. This is perhaps the reason that the solvent with large dielectric constant weakens the stability of the HMX/DMI cocrystals. Therefore, the solvents with low dielectric constants should be chosen in the preparation of HMX/DMI cocrystals. 展开更多
关键词 HMX/DMI cocrystal molecular dynamics molecular ratios sensitivity cooperativity effect
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Cocrystal Phenomena of DABCO with Phenol Derivatives
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作者 GUO Wen-sheng (Department of Chemistry, Liaoning Normal University, Dalian, 116022)TIAN Zhi-yue, LU Yang and ZHENG Qi-tai (Institute of Meteria Medica, Chinese Academy of Medical Sciences, Beijing, 100050) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1993年第3期261-263,共3页
It has been reported that 1,4-diazabicyclo[2,2,2] octane(DABCO) can form complexed crystals with lithium alkals. Our experimental results show that DABCO can also form cocrystals with phenol derivatives such as phenol... It has been reported that 1,4-diazabicyclo[2,2,2] octane(DABCO) can form complexed crystals with lithium alkals. Our experimental results show that DABCO can also form cocrystals with phenol derivatives such as phenol(2), o-cresol(3), m-cresol(4), p-cresol(5), p-chlorophenol(6), and p-nitrophenol(7). The separa- 展开更多
关键词 Cocrystal phenomena DABCO Phenol derivatives
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Crystal Structures and Antibacterial Activities of 1,3-Phenylenebis(oxy)diacetic Acid Dihydrate and 4,4'-Bipyridine Cocrystal
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作者 YIN Hong-Shan YANG Gao-Shan +4 位作者 LIU Chong-Bo HE An-Wang ZHOU Yu-Bing ZHANG Zhi-Peng LI Huai-Meng 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第5期650-658,共9页
Single crystals of two 1,3-phenylenebis(oxy)diacetic acid(C10H10O8) compounds 1 and 2 were obtained via slow evaporation.The compounds were characterized by elemental analysis,IR and single-crystal X-ray diffracti... Single crystals of two 1,3-phenylenebis(oxy)diacetic acid(C10H10O8) compounds 1 and 2 were obtained via slow evaporation.The compounds were characterized by elemental analysis,IR and single-crystal X-ray diffraction.Compound 1(C10H14O8) crystallizes in the triclinic system,space group P1 with a = 6.3751(6),b = 8.5311(8),c = 11.4510(11)A,α = 93.3650(10),β = 105.3190(10),γ = 97.2140(10)°,V = 593.15(10) A^3,Z = 2,Mr = 262.21,Dc = 1.468 g/cm^3,F(000) = 276,GOOF = 1.005,° = 0.129 mm^-1,the final R = 0.0361 and w R = 0.0802 for 1854 observed reflections with I 〉 2σ(I).Compound 2(C30H28N2O12) crystallizes in the triclinic system,space group P1 with a = 9.7416(13),b = 11.839(2),c = 12.9828(13) A,α = 74.191(4),β = 77.953(2),γ = 74.726(3)°,V = 1374.5(3) A^3,Z = 2,Mr = 608.54,Dc = 1.470 g/cm^3,F(000) = 636,GOOF = 1.061,° = 0.115 mm^-1,the final R = 0.0500 and w R = 0.1221 for 3966 observed reflections with I 〉 2σ(I).Both compounds 1 and 2 exhibit 3D supramolecular structures under hydrogen bonding interactions.The results of preliminary antibacterial activity show that the title compounds display moderate antibacterial activities against the tested gram positive bacteria(S.aureus,C.albicans and B.subtilis) and gram negative bacteria(E.coli and P.aeruginosa). 展开更多
关键词 1 3-phenylenebis(oxy)diacetic acid COCRYSTAL DIHYDRATE crystal structure antibacterial activity
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Solubility and Thermodynamic Properties of Sulfamethazine-Saccharin Cocrystal in Pure and Binary (Acetonitrile + 2-Propanol) Solvents
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作者 Hongyuan Wei Ningcan Gao Leping Dang 《Transactions of Tianjin University》 EI CAS 2021年第6期460-472,共13页
In this work,a new crystallization method was used to prepare two polymorphs of sulfamethazine-saccharin(SMT-SAC)cocrystal in bulk.The purity and crystal form of both polymorphs were confirmed by optical microscopy,sc... In this work,a new crystallization method was used to prepare two polymorphs of sulfamethazine-saccharin(SMT-SAC)cocrystal in bulk.The purity and crystal form of both polymorphs were confirmed by optical microscopy,scanning electron microscopy,powder X-ray diff raction,diff erential scanning calorimetry,and thermogravimetric analysis.Moreover,the solubility of the stable form(form Ⅱ)was determined by gravimetric analysis in nine pure solvents and one binary(acetoni-trile+2-propanol)solvent at temperatures ranging from 278.15 to 348.15 K at atmospheric pressure.Experimental data were correlated using the modified Apelblat model,theλh equation,the nonrandom two-liquid(NRTL)model,the Jouyban-Acree model,and the CNIBS/Redlich-Kister model.Finally,the apparent thermodynamic properties,such asΔ_(dis)G,Δ_(dis) H,andΔ_(dis) S,were calculated on the basis of the activity coefficient obtained by the NRTL model.All the models correlate well,and all the experimental and calculated results indicate that the dissolution behavior of SMT-SAC cocrystal form II is a spontaneous,endothermic,and entropy-driven process. 展开更多
关键词 Sulfamethazine-saccharin cocrystal Solid-liquid equilibrium Thermodynamic model Dissolution thermodynamic property
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Crystal Structure and Thermal Behavior of a Novel Cocrystal Consisting of 3,3’-Dinitrimino-5,5’-Bis(1H-1,2,4-triazole),H_(2)O and(CH3)_(2)SO
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作者 郭涛 黄晓川 +3 位作者 唐望 王子俊 刘敏 邱少君 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第4期537-544,共8页
A typical nitroimine bistriazole(DNABT) was synthesized with high yield(90.4%) by nitration reaction from DABT in HNO3 and NH4NO3. Furthermore, a novel cocrystal(1) consisting of DNABT, H2O and DMSO in a 1:2:2... A typical nitroimine bistriazole(DNABT) was synthesized with high yield(90.4%) by nitration reaction from DABT in HNO3 and NH4NO3. Furthermore, a novel cocrystal(1) consisting of DNABT, H2O and DMSO in a 1:2:2 molar ratio was analysized on the crystal structure. Cocrystal 1 crystallizes in the triclinic system, space group P1 with a = 6.3124(18), b = 8.233(2), c = 9.775(3) A, β = 98.326(4)°, V = 481.59(74)A^3, Z = 2, Dc = 1.55 g/cm^3, F(000) = 234, μ = 0.337 mm^-1, S = 1.078, the final R = 0.0609 and w R = 0.2743. Additionally, the crystal structure is built up by four strong and seven weak hydrogen bonds. And the hydrogen bond network contributes to the stability of DNABT molecule. Typical TGA and DSC curves indicate the cocrystal 1 includes one endothermic and one exothermic decomposition processes, and the peak temperature at each process is 164.0 and 245.0 ℃. The nonisothermal decomposition kinetics analysis was performed by means of the Kissinger and Ozawa methods. The apparent activation energy(Ea) and pre-exponential factor(A) of the two decompositions are 96.0 kJ·mol^-1, 108.1 s^-1 and 215.8 kJ·mol^-1, 1018.9 s^-1, respectively. 展开更多
关键词 energetic material COCRYSTAL 3 3?-dinitrimino-5 5?-bis(1H-1 2 4-triazole) thermal behavior decomposition kinetics
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The Localization of Finely Dispersed Caesium Radioaerosols from Off-Gases
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作者 Sergey A. Kulyukhin Vladimir V. Kulemin +3 位作者 Viktor A. Lavrikov Igor A. Rumer Vladimir B. Krapukhin Vladimir V. Krapukhin 《Journal of Power and Energy Engineering》 2014年第4期495-499,共5页
Based on fundamental research, we developed the basic scheme of a decontamination setup to remove acid gases (HCl, SO2, NOx) from steam-air flows with simultaneous localization of radioactive aerosols, including aeros... Based on fundamental research, we developed the basic scheme of a decontamination setup to remove acid gases (HCl, SO2, NOx) from steam-air flows with simultaneous localization of radioactive aerosols, including aerosols with a particle size of less than 0.1 μm and volatile radioactive iodine compounds. The decontamination process is based on the method of the agglomeration cocrystallization of finely dispersed and other aerosols in the gas phase by including the aerosols in the inner structure of large-particle non-radioactive aerosols of ammonium salts, for example, NH4Cl or (NH4)2SO3. For 137Cs, the most ecologically dangerous long-lived radionuclide, the setup ensures a decontamination factor of 102 to 103 in one decontamination stage. Because the setup consists of three consecutive stages of the same type, the cumulative decontamination factor can reach to 106 - 107. To localize radioactive iodine as I2, HI, HOI, HIO3, and CH3I from vapor-air flows, the setup uses a unit containing special granulated sorbents based on inorganic compounds. Developed at the Institute of Physical Chemistry, Russian Academy of Sciences, these sorbents effectively remove various radioactive iodine species (inorganic species and methyl iodide) from steam-air flows, ensuring decontamination factors of at least 104. The proposed technological scheme will allow vapor-gas flows to be cleaned of radioaerosols and all volatile radioactive iodine species at decontamination factors of not less than 104. 展开更多
关键词 AEROSOLS CAESIUM AGGLOMERATION COCRYSTALLIZATION
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Synthesis of cocrystals of sulfonyl urea class drug using suitable coformers for enhancement of aqueous solubility
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作者 Santosh S. Chhajed Yatish R. Rajderkar +2 位作者 Anjali B. Tajanpure Jayprakash B. Ugale Sanjay J. Kshirsagar 《Journal of Pharmaceutical and Biopharmaceutical Research》 2019年第2期61-69,共9页
The pharmaceutical cocrystals and its engineering is widely accepted phenomenon regarding to the enhancement of aqueous solubility of poorly soluble drugs. The pharmaceutical cocrystals have the great ability to impro... The pharmaceutical cocrystals and its engineering is widely accepted phenomenon regarding to the enhancement of aqueous solubility of poorly soluble drugs. The pharmaceutical cocrystals have the great ability to improve the physicochemical properties of drug substance. Cocrystals are formed by the stoichiometric combination of drug substance and the coformer. The drug glimepiride is a third generation oral hypoglycemic sulfonylurea class. Glimepiride is a drug which is get classified as biopharmaceutical classification system (BCS) class II which indicates the glimepiride having low aqueous solubility and high permeability. Cocrystal engineering is a perfect way to increases glimepiride solubility without changing its therapeutic property. The cocrystals were synthesized by the solvent drop grinding as a green chemistry approach. The coformers used to form the cocrystals are succinic acid (SA), Theobromine (TB), caffeine (CF). The synthesized cocrystals are get characterized by vibrational spectroscopy, thermal analysis, molecular crystallography, and optical microscopy. The obtained results shows the formation of cocrystal phase between the drug glimepiride and its coformers. 展开更多
关键词 COCRYSTALS COCRYSTAL engineering BIOPHARMACEUTICAL classification system green CHEMISTRY
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Discovery of a potent and highly selective inhibitor of SIRT6 against pancreatic cancer metastasis in vivo
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作者 Xinyuan Xu Qian Zhang +14 位作者 Xufeng Wang Jing Jin Chengwei Wu Li Feng Xiuyan Yang Mingzhu Zhao Yingyi Chen Shaoyong Lu Zhen Zheng Xiaobing Lan Yi Wang Yan Zheng Xuefeng Lu Qiufen Zhang Jian Zhang 《Acta Pharmaceutica Sinica B》 SCIE CAS CSCD 2024年第3期1302-1316,共15页
Pancreatic cancer,one of the most aggressive malignancies,has no effective treatment due to the lack of targets and drugs related to tumour metastasis.SIRT6 can promote the migration of pancreatic cancer and could be ... Pancreatic cancer,one of the most aggressive malignancies,has no effective treatment due to the lack of targets and drugs related to tumour metastasis.SIRT6 can promote the migration of pancreatic cancer and could be a potential target for antimetastasis of pancreatic cancer.However,highly selective and potency SIRT6 inhibitor that can be used in vivo is yet to be discovered.Here,we developed a noveSIRT6 allosteric inhibitor,compound 11e,with maximal inhibitory potency and an IC_(50) value of 0.98±0.13μmol/L.Moreover,compound 11e exhibited significant selectivity against other histone deacetylases(HADC1-11 and SIRT1-3)at concentrations up to 100μmol/L.The allosteric site and the molecular mechanism of inhibition were extensively elucidated by cocrystal complex structure and dynamic structural analyses.Importantly,we confirmed the antimetastatic function of such inhibitors in four pancreatic cancer cell lines as well as in two mouse models of pancreatic cancer liver metastasis.To our knowledge,this is the first study to reveal the in vivo effects of SIRT6 inhibitors on liver metastatic pancreatic cancer.It not only provides a promising lead compound for subsequent inhibitor developmentargeting SIRT6 but also provides a potential approach to address the challenge of metastasis in pancreatic cancer. 展开更多
关键词 SIRT6 INHIBITOR ALLOSTERIC SELECTIVITY COCRYSTAL Pancreatic cancer metastasis
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Theoretical and experimental cocrystal screening of temozolomide with a series of phenolic acids, promising cocrystal coformers
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作者 Hongmei Yu Baoxi Zhang +6 位作者 Meiju Liu Cheng Xing Guorong He Li Zhang Ningbo Gong Yang Lu Guanhua Du 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第5期407-417,共11页
The virtual cocrystal screening approach based on molecular electrostatic potential surface(MEPS)maps is a fast and feasible computational method to estimate the probability of cocrystal formation by calculating the d... The virtual cocrystal screening approach based on molecular electrostatic potential surface(MEPS)maps is a fast and feasible computational method to estimate the probability of cocrystal formation by calculating the difference in the interaction site pairing energies of monomers and that of their assemblies prior to experimental screening.In this paper,we report 12 cocrystal forms of temozolomide with mono-,di-,and trihydroxy benzoic acids,namely,3-hydroxy-,2,4-dihydroxy-,2,5-dihydroxy-,2,6-dihydroxy-,3,4-dihydroxy-,and 3,4,5-trihydroxy-benzoic acids,as well as benzoic acid,as pharmaceutical coformers for the first time.10 single crystals out of the 12 cocrystal forms were obtained and unequivocally determined by single-crystal X-ray diffraction,which clarified spatial arrangements,molecular conformations,and supramolecular synthons.MEPS further gains some insights into the sites of hydrogen bonding interactions for exploring combination patterns in these assemblies.Modulated stability of TMZ was successfully achieved by cocrystallization with these acids. 展开更多
关键词 VIRTUAL COCRYSTAL TEMOZOLOMIDE Supramolecular synthon Phenolic acid Stability
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Cocrystals of carbamazepine:Structure,mechanical properties,fluorescence properties,solubility,and dissolution rate
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作者 Jinbo Ouyang Lishan Liu +5 位作者 Yin Li Mingyang Chen Limin Zhou Zhirong Liu Li Xu Hamza Shehzad 《Particuology》 SCIE EI CAS CSCD 2024年第7期20-30,共11页
Carbamazepine(CBZ)is an anticonvulsant with very low water solubility,presenting as a white crystalline powder with poor mechanical properties and is hard to bend.To enhance CBZ's physicochemical properties,such a... Carbamazepine(CBZ)is an anticonvulsant with very low water solubility,presenting as a white crystalline powder with poor mechanical properties and is hard to bend.To enhance CBZ's physicochemical properties,such as water solubility and mechanical properties,we selected six cocrystal coformers(CCFs):nicotinamide(NIC),benzamide(BZM),salicylic acid(SCA),fumaric acid(FMA),trimesic acid(TMA),and hesperetin(HPE).Six CBZ cocrystals were successfully prepared using the solution method.Fourier transform infrared spectroscopy(FT-IR),powder X-ray diffraction(PXRD),differential scanning calorimetry(DSC),and single crystal X-ray diffraction(SCXRD)were used to characterize the crystal structures and gain comprehensive insights into the six cocrystals.The mechanical,fluorescence,and solubility properties of the six cocrystals were tested.The results reveal that most of the prepared cocrystals exhibit improved water solubility and mechanical properties when compared to CBZ.Among them,the dissolution rate of cocrystals excluded from CBZ-HPE has increased by an average of 3 or 4 times compared to CBZ,while CBZ-HPE exhibits superior mechanical properties.Moreover,all six cocrystals possess better fluorescence performance than CBZ.We thoroughly evaluated the mechanical properties of the cocrystals through both experimental and theoretical approaches.This work provides a new direction for studying drug cocrystals to improve the physicochemical properties of drugs. 展开更多
关键词 CARBAMAZEPINE COCRYSTAL Mechanical properties Fluorescence performance Dissolution rate
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调控动态生长过程以构筑嵌段可换和光谱可调的有机异质结构
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作者 赵帅 许超飞 +4 位作者 余悦 夏星宇 王磊 王雪东 廖良生 《Science China Materials》 SCIE EI CAS CSCD 2024年第7期2153-2160,共8页
与单一结构相比,有机嵌段异质结构具有特殊的光电性能.然而,有机分子间的相互作用主导了异质结构构建单元的生长顺序,如有机单元A、B会自发形成BAB型结构而不是相反的ABA型结构,不能可控生长.在此,我们提出了次序结晶工程,结合晶种逐步... 与单一结构相比,有机嵌段异质结构具有特殊的光电性能.然而,有机分子间的相互作用主导了异质结构构建单元的生长顺序,如有机单元A、B会自发形成BAB型结构而不是相反的ABA型结构,不能可控生长.在此,我们提出了次序结晶工程,结合晶种逐步自组装,控制共晶R与共晶N在彼此的两端纵向外延生长,从而精确合成具有可逆嵌段构型的有机嵌段异质结构:RNR和NRN.RNR有机嵌段异质结构,由于其逐渐掺杂的异质结而表现出渐变色的发射和波导特性,而NRN有机嵌段异质结构由于其明显的构筑异质结界限而表现出纯双色发射和波导特性.本工作实现了有机嵌段异质结构中嵌段块的有序可控生长,为未来光子学发展提供了制备合理复杂有机嵌段异质结构的途径. 展开更多
关键词 organic heterostructure charge transfer cocrystal CRYSTALLIZATION optical waveguide
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