Triterpenes from Poria cocos are revealed as potential retinoid X receptor selective agonists based on cell and in silico evidence.

abstract：:The cytochrome P450 isozyme CYP2D6 binds a large variety of drugs, oxidizing many of them, and plays a crucial role in establishing in vivo drug levels, especially in multidrug regimens. The current study aimed to develop reliable predictive models for estimating the CYP2D6 inhibition properties of drug candidates. Qu...

journal_title：Chemical biology & drug design

authors： Saraceno M,Massarelli I,Imbriani M,James TL,Bianucci AM

更新日期：2011-08-01 00:00:00

abstract：:Cancer is the leading cause of mortality in the world. The major therapies for cancer treatment are chemotherapy, surgery, and radiation therapy. All these therapies expensive, toxic and show resistance. The plant-derived compounds are considered safe, cost-effective and target cancer through different pathways. In th...

journal_title：Chemical biology & drug design

authors： Ahmad B,Rehman SU,Azizullah A,Khan MF,Din SRU,Ahmad M,Ali A,Tahir N,Azam N,Gamallat Y,Rahman KU,Ali M,Safi M,Khan I,Qamer S,Oh DH

更新日期：2020-12-20 00:00:00

abstract：:A low-dimensional method, based on the use of multiple fusion-based similarity measures, is described for graphically depicting and characterizing relationships among molecules in compound databases. The measures are used to construct multi-fusion similarity maps that characterize the relationship of a set of 'test' m...

journal_title：Chemical biology & drug design

authors： Medina-Franco JL,Maggiora GM,Giulianotti MA,Pinilla C,Houghten RA

更新日期：2007-11-01 00:00:00

abstract：:Toll-like receptor 8 agonists, which activate adaptive immune responses by inducing robust production of T-helper 1-polarizing cytokines, are promising candidates for vaccine adjuvants. As the binding site of toll-like receptor 8 is large and highly flexible, virtual screening by individual method has inevitable limit...

journal_title：Chemical biology & drug design

authors： Pei F,Jin H,Zhou X,Xia J,Sun L,Liu Z,Zhang L

更新日期：2015-11-01 00:00:00

abstract：:The aspartate biosynthetic pathway provides essential metabolites for many important biological functions, including the production of four essential amino acids. As this critical pathway is only present in plants and microbes, any disruptions will be fatal to these organisms. An early pathway enzyme, l-aspartate-β-se...

journal_title：Chemical biology & drug design

authors： Pavlovsky AG,Liu X,Faehnle CR,Potente N,Viola RE

更新日期：2012-01-01 00:00:00

abstract：:Five N-methyl-N-R-N,N-bis(2-hydroxyethyl) ammonium bromides (R = -benzyl (chloride, BNQAS), -dodecyl (C12QAS), -tetradecyl (C14QAS), -hexadecyl (C16QAS), -octadecyl (C18QAS)) were prepared based on N-methyldiethanolamine (MDEA) and halohydrocarbon. Five QAS were characterized by FTIR, NMR, and MS. BNQAS, C12QAS, C14QA...

journal_title：Chemical biology & drug design

authors： Liu WS,Wang CH,Sun JF,Hou GG,Wang YP,Qu RJ

更新日期：2015-01-01 00:00:00

abstract：:A novel series of thiophene-containing biaryl amide glucagon receptor (GCGR) antagonists were designed and synthesized. Two compounds of this series, 14f and 14h, exhibited good GCGR binding (IC50  = 6.1 and 4.4 μm, respectively) and cAMP functional activities (IC50  = 4.4 and 14.4 μm, respectively). The possible bind...

journal_title：Chemical biology & drug design

authors： Li J,Feng Y,Li H,Shu S,Dai A,Cai X,Wang J,Yang D,Ma D,Wang MW,Liu H

更新日期：2018-07-01 00:00:00

abstract：:A series of new oxygenated analogues of marine 3-alkylpyridine alkaloids were prepared from 3-pyridinepropanol in few steps and in good yields. The key step for the synthesis of these compounds was a Williamson etherification under phase-transfer conditions. All new compounds were evaluated for their antiplasmodial ac...

journal_title：Chemical biology & drug design

authors： Hilário FF,de Paula RC,Silveira ML,Viana GH,Alves RB,Pereira JR,Silva LM,de Freitas RP,de Pilla Varotti F

更新日期：2011-09-01 00:00:00

abstract：:A large number of chemotherapeutic drugs, utilized in the treatment of advanced metastatic clear cell renal cell carcinoma, are typically prone to poor biocompatibility, lack of targeting specificity, and high toxicity, which mostly leads to unsatisfactory clinical outcomes. As a new drug delivery pathway, nanoliposom...

journal_title：Chemical biology & drug design

authors： Lei Y,Zeng L,Xie S,Fan K,Yu Y,Chen J,Zhang S,Wang Z,Zhong L

更新日期：2020-03-01 00:00:00

abstract：:Artemisinin is a naturally occurring antimalarial agent which has shown potent anticancer activity. In this work, new artemisinin derivatives with the piperazine group were synthesized. The cytotoxic activities of derivatives 5a-5d were evaluated by MTT assay against ten cell lines. The results showed that 5a-5d were ...

journal_title：Chemical biology & drug design

authors： Sun Q,Wang J,Li Y,Zhuang J,Zhang Q,Sun X,Sun D

更新日期：2017-11-01 00:00:00

abstract：:In this study, we analyzed a series of rhodanine derivatives, as potential inhibitors of bacterial toxins, namely the proteases anthrax lethal factor and the botulinum neurotoxin type A. Conducting an extensive structure-activity relationship study on rhodanine derivatives, we profiled their selectivity against the tw...

journal_title：Chemical biology & drug design

authors： Johnson SL,Chen LH,Harbach R,Sabet M,Savinov A,Cotton NJ,Strongin A,Guiney D,Pellecchia M

更新日期：2008-02-01 00:00:00

abstract：:Chronic myeloid leukemia (CML) is a clonal myeloproliferative disorder of the hematopoietic stem cells, characterized at the molecular level by the bcr/abl gene rearrangement. Even though targeting the fusion gene product Bcr-Abl protein is a successful strategy, development of drug resistance and that of drug intoler...

journal_title：Chemical biology & drug design

authors： Parcha P,Sarvagalla S,Madhuri B,Pajaniradje S,Baskaran V,Coumar MS,Rajasekaran B

更新日期：2017-10-01 00:00:00

abstract：:A strategy for developing accurate quantitative structure-activity relationship models enabling predictions of biological properties, when suitable knowledge concerning both ligands and biological target is available, was tested on a data set where molecules are characterized by high structural diversity. Such a strat...

journal_title：Chemical biology & drug design

authors： Coi A,Massarelli I,Saraceno M,Carli N,Testai L,Calderone V,Bianucci AM

更新日期：2009-10-01 00:00:00

abstract：:The ability of Archaea to adapt their membrane lipid compositions to extreme environments has brought in archaeosomes into consideration for the development of drug delivery systems overcoming the physical, biological blockades that the body exhibits against drug therapies. In this study, we prepared unilamellar archa...

journal_title：Chemical biology & drug design

authors： Attar A,Bakir C,Yuce-Dursun B,Demir S,Cakmakci E,Danis O,Birbir M,Ogan A

更新日期：2018-01-01 00:00:00

abstract：:Hydrophobization of proteins, such as chemical acylation, has been recognized as an efficient method for improving their membrane permeability. In this research, chicken cystatin, a model protein inhibitor of cysteine proteinases, was acylated with fatty acyl residues of 6-18 carbon atoms. The chemical modification wa...

journal_title：Chemical biology & drug design

authors： Kocevar N,Obermajer N,Kreft S

更新日期：2008-09-01 00:00:00

abstract：:Methionine aminopeptidase 1 (MetAP1) is a target for drug discovery against many adversaries and a potential antileishmanial target for its role in N-terminal methionine processing. As an effort towards new inhibitor discovery against methionine aminopeptidase 1 from Leishmania donovani (LdMetAP1), we have synthesized...

journal_title：Chemical biology & drug design

authors： Bhat SY,Bhandari S,Thacker PS,Arifuddin M,Qureshi IA

更新日期：2021-02-01 00:00:00

abstract：:Smooth muscle cell (SMC) proliferation has been accepted as a common event in the pathophysiology of vascular diseases, including atherogenesis and intimal hyperplasia. Delivery of the nitric oxide synthase (NOS) substrate l-arginine, pharmacological nitric oxide (NO) donors, NO gas or overexpression of NOS proteins c...

journal_title：Chemical biology & drug design

authors： Yu H,Payne TJ,Mohanty DK

更新日期：2011-10-01 00:00:00

abstract：:A novel series of 5-(2-alkyl/aryl-6-arylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylene-1,3-thiazolidinediones were synthesized as possible PPARγ agonists. The structures of these target molecules were established by spectral and analytical data. All the newly synthesized compounds were screened for their in vivo hypog...

journal_title：Chemical biology & drug design

authors： Khazi MI,Belavagi NS,Kim KR,Gong YD,Khazi IA

更新日期：2013-08-01 00:00:00

abstract：:New imines, derived from aromatic aldehyde, chalcones and 5-amino-1,3,4-thiadiazole-2-thiol exhibited promising anti-convulsant activity which is explained through chemo-biological interactions at receptor site producing the inhibition of human Carbonic Anhydrase-II enzyme (hCA-II) through the proposed pharmacophore m...

journal_title：Chemical biology & drug design

authors： Yusuf M,Khan RA,Khan M,Ahmed B

更新日期：2013-05-01 00:00:00

abstract：:Focal adhesion kinase (FAK) is a non-receptor tyrosine kinase located at the extracellular matrix cell adhesion site. This kinase mediates downstream signalling cascades on the cell-extracellular matrix of integrins, cytokine receptors, growth factor receptors and G-protein-coupled receptors. Several studies have sugg...

journal_title：Chemical biology & drug design

authors： Chauhan A,Khan T

更新日期：2020-11-15 00:00:00

abstract：:Two new copper(II) (2) and nickel(II) (3) complexes with a new coumarin derivative have been synthesized and structurally characterized. The DNA-binding activities of the two complexes have been investigated by spectrometric titrations, ethidium bromide displacement experiments, CD (circular dichroism) spectral analys...

journal_title：Chemical biology & drug design

authors： Zhu T,Wang Y,Ding W,Xu J,Chen R,Xie J,Zhu W,Jia L,Ma T

更新日期：2015-03-01 00:00:00

abstract：:The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazen...

journal_title：Chemical biology & drug design

authors： Torfs E,Vajs J,de Macedo MB,Cools F,Vanhoutte B,Gorbanev Y,Bogaerts A,Verschaeve L,Caljon G,Maes L,Delputte P,Cos P,Košmrlj J,Cappoen D

更新日期：2018-02-01 00:00:00

abstract：:Heat shock protein 90 (Hsp90) is a prime target for antitumor therapies. The information obtained by molecular dynamics (MD) simulations is combined with NMR data to provide a cross-validated atomic resolution model of the complementary interactions of heat shock protein 90 with a peptidic (shepherdin) and a non-pepti...

journal_title：Chemical biology & drug design

authors： Tomaselli S,Meli M,Plescia J,Zetta L,Altieri DC,Colombo G,Ragona L

更新日期：2010-11-01 00:00:00

abstract：:Finding pharmaceutically relevant target conformations from an arbitrary set of protein conformations remains a challenge in structure-based virtual screening (SBVS). The growth in the number of available conformations, either experimentally determined or computationally derived, obscures the situation further. While ...

journal_title：Chemical biology & drug design

authors： Akbar R,Jusoh SA,Amaro RE,Helms V

更新日期：2017-05-01 00:00:00

abstract：:The development of isozyme-selective carbonic anhydrase inhibitors is currently still a great challenge. In the present study, protein-ligand complex structures were obtained by AutoDock Vina with SBR ((R)-N-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide) as the only inhibitor docked into the binding pockets of ...

journal_title：Chemical biology & drug design

authors： Xiang F,Xiang J,Fang Y,Zhang M,Li M

更新日期：2014-02-01 00:00:00

abstract：:The design and evaluation of structural key-type fingerprints is reported that consist of only 10-30 substructures isolated from randomly generated fragment populations of different classes of active compounds. To identify minimal sets of fragments that carry substantial compound class-specific information, fragment f...

journal_title：Chemical biology & drug design

authors： Hu Y,Lounkine E,Batista J,Bajorath J

更新日期：2008-11-01 00:00:00

abstract：:Ketol-acid reductoisomerase (KARI; EC 1.1.1.86) catalyzes the second common step in branched-chain amino acid biosynthesis. This enzyme is an important target for drug design. Based on the crystal structure of ketol-acid reductoisomerase/N-hydroxy-N-isopropyloxamate (IpOHA) complex, we have carried out high throughput...

journal_title：Chemical biology & drug design

authors： Liu XH,Chen PQ,Wang BL,Dong WL,Li YH,Xie XQ,Li ZM

更新日期：2010-02-01 00:00:00

abstract：:Ligand- and target structure-based methods are widely used in virtual screening, but there is currently no methodology available that fully integrates these different approaches. Herein, we provide an overview of various attempts that have been made to combine ligand- and structure-based computational screening method...

journal_title：Chemical biology & drug design

authors： Tan L,Batista J,Bajorath J

更新日期：2010-09-01 00:00:00

abstract：:A series of new pyrimidine-pyrazole hybrid molecules were designed as inhibitors of cyclin-dependent kinase 2. Designed compounds were docked using Glide and the compounds showing good score values and encouraging interactions with the residues were selected for synthesis. They were then evaluated using CDK2-CyclinA2 ...

journal_title：Chemical biology & drug design

authors： Vekariya MK,Vekariya RH,Brahmkshatriya PS,Shah NK

更新日期：2018-09-01 00:00:00

abstract：:The objectives of this work were to express the EC5 domain of E-cadherin and determine its structural characteristics as well as to evaluate the binding properties of HAV and BLG4 peptides to EC5 using spectroscopic methods. Homophilic interactions of E-cadherins are responsible for cell-cell adhesion in the adherens ...

journal_title：Chemical biology & drug design

authors： Zheng K,Laurence JS,Kuczera K,Verkhivker G,Middaugh CR,Siahaan TJ

更新日期：2009-06-01 00:00:00