• 제목/요약/키워드: Chemical structure analysis

검색결과 1,783건 처리시간 0.027초

Quantitative Structure-Activity Relationships and Molecular Docking Studies of P56 LCK Inhibitors

  • Bharatham, Nagakumar;Bharatham, Kavitha;Lee, Keun-Woo
    • Bulletin of the Korean Chemical Society
    • /
    • 제27권2호
    • /
    • pp.266-272
    • /
    • 2006
  • Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed for 67 molecules of 2-amino-benzothiazole-6-anilide derivatives against lymphocyte-specific protein tyrosine kinase (P56 LCK). The molecular field analysis (MFA) and receptor surface analysis (RSA) were employed for QSAR studies and the predictive ability of the model was validated by 15 test set molecules. Structure-based investigations using molecular docking simulation were performed with the crystal structure of P56 LCK. Good correlation between predicted fitness scores versus observed activities was demonstrated. The results suggested that the nature of substitutions at the 2-amino and 6-anilide positions were crucial in enhancing the activity, thereby providing new guidelines for the design of novel P56 LCK inhibitors.

Preparation of Nanoflake Bi2MoO6 Photocatalyst Using CO(NH2)2 as Structure Orientation and Its Visible Light Degradation of Tetracycline Hydrochloride

  • Hu, Pengwei;Zheng, Dewen;Xian, Yuxi;Hu, Xianhai;Zhang, Qian;Wang, Shanyu;Li, Mingjun;Cheng, Congliang;Liu, Jin;Wang, Ping
    • 한국재료학회지
    • /
    • 제31권6호
    • /
    • pp.325-330
    • /
    • 2021
  • Bi2MoO6 (BMO) via the structure-directing role of CO(NH2)2 is successfully prepared via a facile solvothermal route. The structure, morphology, and photocatalytic performance of the nanoflake BMO are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), fluorescence spectrum analysis (PL), UV-vis spectroscopy (UV-vis) and electrochemical test. SEM images show that the size of nanoflake BMO is about 50 ~ 200 nm. PL and electrochemical analysis show that the nanoflake BMO has a lower recombination rate of photogenerated carriers than particle BMO. The photocatalytic degradation of tetracycline hydrochloride (TC) by nanoflake BMO under visible light is investigated. The results show that the nanoflake BMO-3 has the highest degradation efficiency under visible light, and the degradation efficiency reached 75 % within 120 min, attributed to the unique hierarchical structure, efficient carrier separation and sufficient free radicals to generate active center synergies. The photocatalytic reaction mechanism of TC degradation on the nanoflake BMO is proposed.

Effect of Long Term Fertilization on Microbial Biomass, Enzyme Activities, and Community Structure in Rice Paddy Soil

  • Lee, Chang Hoon;Kang, Seong Soo;Jung, Ki Youl;Kim, Pil Joo
    • 한국토양비료학회지
    • /
    • 제46권6호
    • /
    • pp.487-493
    • /
    • 2013
  • The effects of long-term fertilization on soil biological properties and microbial community structure in the plough layer in a rice paddy soil in southern Korea were investigated in relation to the continuous application of chemical fertilizers (NPK), straw based compost (Compost), combination these two (NPK + Compost) for last 40 years. No fertilization plot (Control) was installed for comparison. Though fertilization significantly improved rice productivity over control, the long-term fertilization of NPK and compost combination was more effective on increasing rice productivity and soil nutrient status than single application of compost or chemical fertilizer. All fertilization treatments had shown significant improvement in soil microbial properties, however, continuous compost fertilization markedly increased soil enzyme and microbial activities as compared to sole chemical fertilization. Results of microbial community structure, evaluated by EL-FAME (ester-linked fatty acid methyl esters) method, revealed big difference among Control, NPK, and Compost. However, both Compost and Compost+NPK treatments belonged to the same cluster after statistical analysis. The combined application of chemical fertilizer and organic amendments could be more rational strategy to improve soil nutrient status and promote soil microbial communities than the single chemical fertilizer or compost application.

A Two-dimensional Supramolecular Network Built through Unique π-πStacking: Synthesis and Characterization of [Cu(phen)2(μ-ID A)Cu(phen)·(NO3)](NO3)·4(H2O)

  • Lin, Jian-Guo;Qiu, Ling Qiu;Xu, Yan-Yan
    • Bulletin of the Korean Chemical Society
    • /
    • 제30권5호
    • /
    • pp.1021-1025
    • /
    • 2009
  • A novel supramolecular network containing binuclear copper unit $[Cu(phen)_{2}({\mu}-ID\;A)Cu(phen){\cdot}(NO_{3})](NO_{3}){\cdot}4(H_{2}O)$ (1) was synthesized through the self-assembly of iminodiacetic acid ($H_2IDA$) and 1,10-phenanthroline (phen) in the condition of pH = 6. It has been characterized by the infrared (IR) spectroscopy, elemental analysis, single crystal X-ray diffraction, and thermogravimetric analysis (TGA). 1 shows a 2-D supramolecular structure assembled through strong and unique $\pi-\pi$ packing interactions. Density functional theory (DFT) calculations show that theoretical optimized structures can well reproduce the experimental structure. The TGA and powder X-ray diffraction (PXRD) curves indicate that the complex 1 can maintain the structural integrity even at the loss of free water molecules. The magnetic property is also reported in this paper.

Sonochemical Synthesis, Thermal Studies and X-ray Structure of Precursor [Zr(acac)3(H2O)2]Cl for Deposition of Thin Film of ZrO2 by Ultrasonic Aerosol Assisted Chemical Vapour Deposition

  • Hussain, Muzammil;Mazhar, Muhammad;Rauf, Muhammad Khawar;Ebihara, Masahiro;Hussain, Tajammal
    • Bulletin of the Korean Chemical Society
    • /
    • 제30권1호
    • /
    • pp.92-96
    • /
    • 2009
  • A new precursor [$Zr(acac)_{3}(H_{2}O)_{2}$] was synthesized by Sonochemical technique and used to deposit thin $ZrO_{2}$ film on quartz and ceramic substrate via ultrasonic aerosol assisted chemical vapour deposition (UAACVD) at 300 ${^{\circ}C}$ in oxygen environment followed by annealing of the sample for 2-3 minutes at 500 ${^{\circ}C}$ in nitrogen ambient. The molecular structure of the precursor determined by single crystal X-ray analysis revealed that the molecules are linked through intermolecular hydrogen bonds forming pseudo six and eight membered rings. DSC and TGA/FTIR techniques were used to determine thermal behavior and decomposition temperature of the precursor and nature of evolved gas products. The optical measurement of annealed $ZrO_{2}$ film with tetragonal phase shows optical energy band gap of 5.01 eV. The particle size, morphology, surface structure and composition of deposited films were investigated by XRD, SEM and EDX.

Fabrication of Hollow Metal Microcapsules with Mesoporous Shell Structure: Application as Efficient Catalysts Recyclable by Simple Magnetic Separation

  • Jang, Da-Young;Jang, Hyung-Gyu;Kim, Gye-Ryung;Kim, Geon-Joong
    • Bulletin of the Korean Chemical Society
    • /
    • 제32권9호
    • /
    • pp.3274-3280
    • /
    • 2011
  • Monodispersed porous NiO and $Co_3O_4$ microcapsules with a hollow core were synthesized using SBA-16 silica sol and PS as a hard template. The porous hollow microcapsules were characterized by XRD, TEM and $N_2$ adsorption/desorption analysis. After $H_2$ reduction of metal oxide microspheres, they were conducted as an active catalyst in the reduction of chiral butylronitrile and cyanobenzene. The mesoporous metals having a hollow structure showed a higher activity than a nonporous metal powder and an impregnated metal on the carbon support.

Wind-induced fragility assessment of protruding sign structures

  • Sim, Viriyavudh;Jung, WooYoung
    • Wind and Structures
    • /
    • 제31권5호
    • /
    • pp.381-392
    • /
    • 2020
  • Despite that the failure of sign structure may not have disastrous consequence, its sheer number still ensures the need for rigorous safety standard to regulate their maintenance and construction. During its service life, a sign structure is subject to extensive wind load, sometimes well over its permissible design load. A fragility analysis of a sign structure offers a tool for rational decision making and safety evaluation by using a probabilistic framework to consider the various sources of uncertainty that affect its performance. Wind fragility analysis was used to determine the performance of sign structure based on the performance of its connection components. In this study, basic wind fragility concepts and data required to support the fragility analysis of the sign structure such as sign panel's parameters, connection component's parameters, as well as wind load parameters were presented. Fragility and compound fragility analysis showed disparity between connection component. Additionally, reinforcement of the connection system was introduced as an example of the utilization of wind fragility results in the retrofit decision making.

Cyanide- and Phenoxo-Bridged Heterobimetallic Fe(III)-Mn(III) Coordination Polymer: Synthesis, Crystal Structures and Magnetic Properties

  • Zhang, Daopeng;Kong, Lingqian;Li, Yueyun;Wang, Ping;Chen, Xia
    • Bulletin of the Korean Chemical Society
    • /
    • 제35권9호
    • /
    • pp.2684-2688
    • /
    • 2014
  • Two two-dimensional cyanide- and phenoxo-bridged heterometallic M(II)-Mn(III) (M = Ni, Pd) coordination polymers $\{[Mn(saltmen)]_4[Ni(CN)_4]\}(ClO_4)_2{\cdot}CH_3OH{\cdot}H_2O$ (1) and $\{[Mn(saltmen)]_4[Pd(CN)_4]\}(ClO_4)_2{\cdot}CH_3CN{\cdot}H_2O$ (2) ($saltmen^{2-}$ = N,N'-(1,1,2,2-tetramethylethylene)bis(salicylideneaminato)dianion) have been obtained by using $K_2[M(CN)_4]$ as building blocks and a salen-tpye Schiff-base manganese(III) compound as assembling segment. Single X-ray analysis reveals their isostrutural cyanide-bridged $MMn_4$ pentanuclear cationic structure. The four Schiff base manganese units of the pentanuclear entity are self-complementary through the phenoxo oxygen atoms from the neighboring complex, therefore forming cyanide- and phenoxo-bridged 2D sheet-like structure. Investigation over magnetic susceptibilities reveals the overall ferromagnetic coupling between the adjacent Mn(III) ions bridged by the phenoxo oxygen atoms with J = 2.13 and $2.21cm^{-1}$ for complexes 1 and 2, respectively.