Identification of the binding site of an allosteric ligand using STD-NMR, docking, and CORCEMA-ST calculations.

abstract：:Herbal medicines (HMs) are an important source of drugs. In this study, an efficient strategy integrating ultrafiltration LC-MS, microplate bioassays, and molecular docking was proposed to screen high-potency enzyme inhibitors from HMs. Using this strategy, the structure-activity relationships (SARs) including binding...

journal_title：ChemMedChem

authors： Song HP,Wang H,Liang JX,Qian C,Wu SQ,Xu WJ,Wu B,Liu XG,Li P,Yang H

更新日期：2016-12-06 00:00:00

abstract：:Phospholipid bilayers represent a complex, anisotropic environment fundamentally different from bulk oil or octanol, for instance. Even "simple" drug association to phospholipid bilayers can only be fully understood if the slab-of-hydrocarbon approach is abandoned and the complex, anisotropic properties of lipid bilay...

journal_title：ChemMedChem

authors： Alakoskela JM,Vitovic P,Kinnunen PK

更新日期：2009-08-01 00:00:00

abstract：:Tau-tubulin kinase 1 (TTBK1) is a serine/threonine/tyrosine kinase that putatively phosphorylates residues including S422 in tau protein. Hyperphosphorylation of tau protein is the primary cause of tau pathology and neuronal death associated with Alzheimer's disease. A library of 12 truncation variants comprising the ...

journal_title：ChemMedChem

authors： Xue Y,Wan PT,Hillertz P,Schweikart F,Zhao Y,Wissler L,Dekker N

更新日期：2013-11-01 00:00:00

abstract：:Up to 45 % of deaths in developed nations can be attributed to chronic fibroproliferative diseases, highlighting the need for effective therapies. The RGD (Arg-Gly-Asp) integrin αvβ1 was recently investigated for its role in fibrotic disease, and thus warrants therapeutic targeting. Herein we describe the identificati...

journal_title：ChemMedChem

authors： Hatley RJD,Barrett TN,Slack RJ,Watson ME,Baillache DJ,Gruszka A,Washio Y,Rowedder JE,Pogány P,Pal S,Macdonald SJF

更新日期：2019-07-17 00:00:00

abstract：:A series of 1,3,3,4-tetrasubstituted pyrrolidine containing CCR5 receptor antagonists were designed, which were elaborated either by condensation of a lithium salt of 3-(N,N-dibenzyl)aminopropionic acid methyl ester with ethyl benzoformate or by Baylis-Hillman reaction of ethyl acrylate with ethyl benzoformate and sub...

journal_title：ChemMedChem

authors： Ma D,Yu S,Li B,Chen L,Chen R,Yu K,Zhang L,Chen Z,Zhong D,Gong Z,Wang R,Jiang H,Pei G

更新日期：2007-02-01 00:00:00

abstract：:Computer-guided drug design is a powerful tool for drug discovery. Herein we disclose the use of this approach for the discovery of dual FMS-like receptor tyrosine kinase-3 (FLT3)-Aurora A inhibitors against cancer. An Aurora hit compound was selected as a starting point, from which 288 virtual molecules were screened...

journal_title：ChemMedChem

authors： Chang Hsu Y,Ke YY,Shiao HY,Lee CC,Lin WH,Chen CH,Yen KJ,Hsu JT,Chang C,Hsieh HP

更新日期：2014-05-01 00:00:00

abstract：:Herein we report the synthesis, photophysical properties, positron emission tomography (PET) imaging and photodynamic therapy (PDT) efficacy of methyl 3-(1'-m-iodobenzyloxy)ethyl-3-devinyl-verdin 4 (with or without the 124 I isotope). The PET imaging ability and ex vivo biodistribution of [124 I]4 were compared with t...

journal_title：ChemMedChem

authors： Marko AJ,Dukh M,Patel NJ,Missert JR,Ohulchanskyy T,Tabaczynski WA,Ohkubo K,Fukuzumi S,Yao R,Sajjad M,Pandey RK

更新日期：2019-08-20 00:00:00

abstract：:The natural product piperlonguminine (PL) has been shown to exert potential anticancer activity against several types of cancer via elevation of reactive oxidative species (ROS). However, the application of PL has been limited due to its poor water solubility and moderate activity. To improve PL's potency, we designed...

journal_title：ChemMedChem

authors： Wang X,Qian J,Zhu P,Hua R,Liu J,Hang J,Meng C,Shan W,Miao J,Ling Y

更新日期：2020-10-21 00:00:00

abstract：:In the present review the crucial role of the guanidinium functional group in facilitating the transport of dendritic polymers through liposomal and cell membranes is discussed, along with other structural features of guanidinylated dendritic polymers that fine-tune their transport properties, and even determine their...

journal_title：ChemMedChem

authors： Theodossiou TA,Pantos A,Tsogas I,Paleos CM

更新日期：2008-11-01 00:00:00

abstract：:We designed and synthesized two novel series of azapodophyllotoxin analogues as potential antivascular agents. A linker was inserted between the trimethoxyphenyl ring E and the tetracyclic ABCD moiety of the 4-aza-1,2-didehydropodophyllotoxins. In the first series, the linker enables free rotation between the two moie...

journal_title：ChemMedChem

authors： Labruère R,Gautier B,Testud M,Seguin J,Lenoir C,Desbène-Finck S,Helissey P,Garbay C,Chabot GG,Vidal M,Giorgi-Renault S

更新日期：2010-12-03 00:00:00

abstract：:We report the synthesis of trifluoromethylated metallocenes (M=Fe, Ru) and related metal-free compounds for comparison of their biological properties with the aim to establish structure-activity relationships toward the anti-proliferative activity of this compound class. All new compounds were comprehensively characte...

journal_title：ChemMedChem

authors： Maschke M,Alborzinia H,Lieb M,Wölfl S,Metzler-Nolte N

更新日期：2014-06-01 00:00:00

abstract：:Lysine-specific demethylase 1 (LSD1) is a flavin adenine dinucleotide (FAD)-dependent enzyme that catalyzes the demethylation of histone H3 and regulates gene expression. Because it is implicated in the regulation of diseases such as acute myeloid leukemia, potent LSD1-specific inhibitors have been pursued. Trans-2-ph...

journal_title：ChemMedChem

authors： Niwa H,Sato S,Handa N,Sengoku T,Umehara T,Yokoyama S

更新日期：2020-05-06 00:00:00

abstract：:A series of four stable synthetic bacteriochlorins was tested in vitro in HeLa cells for their potential in photodynamic therapy (PDT). The parent bacteriochlorin (BC), dicyano derivative (NC)(2)BC and corresponding zinc chelate (NC)(2)BC-Zn and palladium chelate (NC)(2)BC-Pd were studied. Direct dilution of a solutio...

journal_title：ChemMedChem

authors： Huang YY,Balasubramanian T,Yang E,Luo D,Diers JR,Bocian DF,Lindsey JS,Holten D,Hamblin MR

更新日期：2012-12-01 00:00:00

abstract：:There has been significant interest in spleen tyrosine kinase (Syk) owing to its role in a number of disease states, including autoimmunity, inflammation, and cancer. Ongoing therapeutic programs have resulted in several compounds that are now in clinical use. Herein we report our optimization of the imidazopyrazine c...

journal_title：ChemMedChem

authors： Lovering F,Aevazelis C,Chang J,Dehnhardt C,Fitz L,Han S,Janz K,Lee J,Kaila N,McDonald J,Moore W,Moretto A,Papaioannou N,Richard D,Ryan MS,Wan ZK,Thorarensen A

更新日期：2016-01-19 00:00:00

abstract：:Numerous studies have shown that chalcones are promising scaffolds for the development of new monoamine oxidase-B (MAO-B) inhibitors. As a continuation of our ongoing research into the development of reversible human MAO-B (hMAO-B) inhibitors, two series of twenty chalcones containing electron-donating and electron-wi...

journal_title：ChemMedChem

authors： Mathew B,Uçar G,Mathew GE,Mathew S,Kalatharakkal Purapurath P,Moolayil F,Mohan S,Varghese Gupta S

更新日期：2016-12-16 00:00:00

abstract：:A library of new aryl-substituted naphthalene C8-linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates with various linker architectures were designed, synthesized, and evaluated for their anticancer activity against a panel of 11 human cancer cell lines. All 32 conjugates show anticancer potential, with some of t...

journal_title：ChemMedChem

authors： Kamal A,Reddy MK,Ramaiah MJ,Srikanth YV,Rajender,Reddy VS,Kumar GB,Pushpavalli SN,Bag I,Juvekar A,Sen S,Zingde SM,Pal-Bhadra M

更新日期：2011-09-05 00:00:00

abstract：:This paper describes the synthesis, characterisation, and cytotoxicity of a novel trinuclear platinum complex code named TH1. In addition to its activity against human ovarian cancer cell lines: A2780, A2780(cisR), and A2780(ZD0473R), cell uptake, DNA-binding, and the nature of the compound interaction with pBR322 pla...

journal_title：ChemMedChem

authors： Tayyem H,Huq F,Yu JQ,Beale P,Fisher K

更新日期：2008-01-01 00:00:00

abstract：:The Pathogen Box is a 400-strong collection of drug-like compounds, selected for their potential against several of the world's most important neglected tropical diseases, including trypanosomiasis, leishmaniasis, cryptosporidiosis, toxoplasmosis, filariasis, schistosomiasis, dengue virus and trichuriasis, in addition...

journal_title：ChemMedChem

authors： Veale CGL

更新日期：2019-02-19 00:00:00

abstract：:The global fight to stop tuberculosis (TB) remains a great challenge, particularly with the increase in drug-resistant strains and a lack of funding to support the development of new treatments. To bolster a precarious drug pipeline, we prepared a focused panel of eight pentafluorosulfanyl (SF5 ) compounds which were ...

journal_title：ChemMedChem

authors： Moraski GC,Bristol R,Seeger N,Boshoff HI,Tsang PS,Miller MJ

更新日期：2017-07-20 00:00:00

abstract：:Many methods have been developed to capture the biological similarity between two compounds for use in drug discovery. A variety of similarity metrics have been introduced, the Tanimoto coefficient being the most prominent. Many of the approaches assume that molecular features or descriptors that do not relate to the ...

journal_title：ChemMedChem

authors： Abdo A,Salim N

更新日期：2009-02-01 00:00:00

abstract：:The DATA chelators are a novel class of tri-anionic ligands based on 6-amino-1,4-diazepine-triacetic acid, which have been introduced recently for the chelation of (68)Ga. Compared with macrocyclic chelators based on the cyclen scaffold (i.e., DOTA, DO3A, and DO2A derivatives), DATA chelators undergo quantitative radi...

journal_title：ChemMedChem

authors： Seemann J,Waldron BP,Roesch F,Parker D

更新日期：2015-06-01 00:00:00

abstract：:A common issue during drug design and development is the discovery of novel scaffolds for protein targets. On the one hand the chemical space of purchasable compounds is rather limited; on the other hand artificially generated molecules suffer from a grave lack of accessibility in practice. Therefore, we generated a n...

journal_title：ChemMedChem

authors： Humbeck L,Weigang S,Schäfer T,Mutzel P,Koch O

更新日期：2018-03-20 00:00:00

abstract：:A set of piperonylic acid derived hydrazones with variable isatin moieties was synthesized and evaluated for their inhibitory activity against the enzymes acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and monoamine oxidases A and B (MAO-A/B). The results of in vitro studies revealed IC50 values in the mic...

journal_title：ChemMedChem

authors： Vishnu MS,Pavankumar V,Kumar S,Raja AS

更新日期：2019-07-17 00:00:00

abstract：:P-glycoprotein (P-gp)-mediated multidrug resistance (MDR) is a major obstacle for successful cancer chemotherapy. Based on our previous study, 17 novel compounds with the 6,7-dimethoxy-2-{2-[4-(1H-1,2,3-triazol-1-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline scaffold were designed and synthesized. Among them, 2-[(1-...

journal_title：ChemMedChem

authors： Liu B,Qiu Q,Zhao T,Jiao L,Li Y,Huang W,Qian H

更新日期：2015-02-01 00:00:00

abstract：:The NLRP3 inflammasome is an important regulator of the sterile inflammatory response, and its activation by host-derived sterile molecules leads to the intracellular activation of caspase-1, processing of the pro-inflammatory cytokines interleukin-1β (IL-1β)/IL-18, and pyroptotic cell death. Inappropriate activation ...

journal_title：ChemMedChem

authors： Baldwin AG,Tapia VS,Swanton T,White CS,Beswick JA,Brough D,Freeman S

更新日期：2018-02-20 00:00:00

abstract：:Vascular endothelial growth factor receptor 2 (VEGFR2) has been proven to play a major role in the regulation of tumor angiogenesis. A series of novel glycyrrhetic acid derivatives were synthesized and evaluated for their VEGFR2 inhibitory activity as well as their antiproliferative properties against four cancer cell...

journal_title：ChemMedChem

authors： Yan TL,Bai LF,Zhu HL,Zhang WM,Lv PC

更新日期：2017-07-06 00:00:00

abstract：:In the present work, a series of small molecules were designed and synthesized based on structural optimization. A significant improvement in the enzyme inhibitory activity of these compounds was discovered. Moreover, the tested compounds have moderate preference for class I HDACs over HDAC6, as demonstrated by enzyme...

journal_title：ChemMedChem

authors： Zhang L,Zhang Y,Chou CJ,Inks ES,Wang X,Li X,Hou J,Xu W

更新日期：2014-03-01 00:00:00

abstract：:The less polar π-surface of protein amide groups is exposed in many receptor binding sites, either as part of the backbone or in Gln/Asn side chains. Using quantum chemical calculations and Protein Data Bank (PDB) searches on model systems, we investigate the energetics and geometric preferences for the stacking on am...

journal_title：ChemMedChem

authors： Harder M,Kuhn B,Diederich F

更新日期：2013-03-01 00:00:00

abstract：:A novel Ru(II) (arene) theranostic complex is presented. It is based on a 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid macrocycle bearing a triarylphosphine and can be tracked in vivo by using the γ emission of (153) Sm atoms. Notably, the heteroditopic ligand can be selectively metalated with ruthenium at...

journal_title：ChemMedChem

authors： Adriaenssens L,Liu Q,Chaux-Picquet F,Tasan S,Picquet M,Denat F,Le Gendre P,Marques F,Fernandes C,Mendes F,Gano L,Campello MP,Bodio E

更新日期：2014-07-01 00:00:00

abstract：:A series of water-soluble (benzoyloxy)methyl esters of acetylsalicylic acid (ASA), commonly known as aspirin, are described. The new derivatives each have alkyl chains containing a nitric oxide (NO)-releasing nitrooxy group and a solubilizing moiety bonded to the benzoyl ring. The compounds were synthesized and evalua...

journal_title：ChemMedChem

authors： Rolando B,Lazzarato L,Donnola M,Marini E,Joseph S,Morini G,Pozzoli C,Fruttero R,Gasco A

更新日期：2013-07-01 00:00:00