Mapping ligand-receptor interfaces: approaching the resolution limit of benzophenone-based photoaffinity scanning.

abstract：:Interstitial cystitis/painful bladder syndrome is a chronic bladder disorder with epithelial thinning or ulceration, pain, urinary frequency and urgency, for which there is no reliably effective therapy. We previously reported that interstitial cystitis/painful bladder syndrome bladder epithelial cells make a glycopep...

journal_title：Chemical biology & drug design

authors： Keay S,Kaczmarek P,Zhang CO,Koch K,Szekely Z,Barchi JJ Jr,Michejda C

更新日期：2011-06-01 00:00:00

abstract：:Because of their poor metabolic stability and limited blood-brain barrier permeability, endomorphins have a low analgesic efficacy when administered systemically. Therefore, it is of great importance to design analogues with improved peptidase resistance and better delivery to the central nervous system. Recently, nov...

journal_title：Chemical biology & drug design

authors： Mallareddy JR,Tóth G,Fazakas C,Molnár J,Nagyőszi P,Lipkowski AW,Krizbai IA,Wilhelm I

更新日期：2012-04-01 00:00:00

abstract：:Human histone deacetylase isoform 6 (HDAC6) has been shown to have an immense role in cell motility and aggresome formation and is being an attractive selective target for the treatment of multiple tumour types and neurodegenerative conditions. The discovery of selective HDAC6 inhibitors with new chemical functionalit...

journal_title：Chemical biology & drug design

authors： Sharma M,Jha P,Verma P,Chopra M

更新日期：2019-05-01 00:00:00

abstract：:For decades, biomedical and pharmaceutical researchers have worked to devise new and more effective therapeutics to treat diseases affecting the central nervous system. The blood-brain barrier effectively protects the brain, but poses a profound challenge to drug delivery across this barrier. Many traditional drugs ca...

journal_title：Chemical biology & drug design

authors： Stockwell J,Abdi N,Lu X,Maheshwari O,Taghibiglou C

更新日期：2014-05-01 00:00:00

abstract：:We synthesized 2-substituted 2H-chromene derivatives from salicylaldehyde using potassium vinylic borates in the presence of secondary amines. Our goal was to generate novel compounds that might modulate transforming growth factor-beta signaling, based on limited rational design. Potassium vinyl trifluoroborates react...

journal_title：Chemical biology & drug design

authors： Torregroza I,Evans T,Das BC

更新日期：2009-03-01 00:00:00

abstract：:Phosphodiesterase type 5 (PDE-5) is an important enzyme involved in the hydrolysis of cyclic guanosine monophosphate (cGMP) to guanosine monophosphate (GMP). The inhibition of this protein leads to the accumulation of cGMP in cells with various biological and therapeutic effects. Several PDE-5 inhibitors exist, with T...

journal_title：Chemical biology & drug design

authors： Pires de Oliveira I,Lescano CH,De Nucci G

更新日期：2019-04-01 00:00:00

abstract：:An effective one-pot synthesis of bis(dihydropyrimidinonoe)benzenes using chlorotrimethylsilane (TMSCl) through Biginelli condensation reaction of terephthalic aldehyde, 1,3-dicarbonyl compounds and (thio)urea or guanidine under microwave irradiation conditions is described. Excellent yields of the products and simple...

journal_title：Chemical biology & drug design

authors： Azizian J,Mohammadi MK,Firuzi O,Mirza B,Miri R

更新日期：2010-04-01 00:00:00

abstract：:A new propeller-like small molecule was synthesized with three terminal amino side groups. The molecule was found to be a selective nucleic acid binder towards telo21 G-quadruplex DNA compared with other representative nucleic acids including single-stranded DNA (dA21), duplex DNA (ds26) and RNA. The fluorescent signa...

journal_title：Chemical biology & drug design

authors： Sun N,Li D,Hou J,Long W,Guo Q,Lu Y,Zhang K,Yuan W,Wong WL

更新日期：2019-06-01 00:00:00

abstract：:Governments, academics and industry are beginning to listen to the medical communities call for new anti-bacterials. This special issue brings together diverse review articles on topics from economics and pricing to new discovery methods. ...

journal_title：Chemical biology & drug design

authors： Melander RJ,Selwood DL

更新日期：2015-01-01 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：:Oxazines have brought much synthetic interest due to their extensive biological activities. These are the important category of heterocycles, which may be formally derived from benzene and its reduction products by convenient substitution of carbon (and hydrogen) atoms by nitrogen and oxygen. In the last few decades, ...

journal_title：Chemical biology & drug design

authors： Zinad DS,Mahal A,Mohapatra RK,Sarangi AK,Pratama MRF

更新日期：2020-01-01 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：:Polyazamacrocycles are currently being studied and used in a variety of applications beyond their traditional place in supramolecular and co-ordination chemistry. This study suggests additional applications of these compounds with particular emphasis on their use as antiproliferative agents that could be potentially u...

journal_title：Chemical biology & drug design

authors： Cruz C,Cairrão E,Lourenço O,Almeida P,Verde I,Queiroz JA

更新日期：2013-04-01 00:00:00

abstract：:To address the problem of specificity in G-protein coupled receptor (GPCR) drug discovery, there has been tremendous recent interest in allosteric drugs that bind at sites topographically distinct from the orthosteric site. Unfortunately, structure-based drug design of allosteric GPCR ligands has been frustrated by th...

journal_title：Chemical biology & drug design

authors： Ivetac A,McCammon JA

更新日期：2010-09-01 00:00:00

abstract：:A series of new 1-phenylsulphonyl-2-(1-methylindol-3-yl)-benzimidazole derivatives were designed, synthesized and evaluated as potential inhibitors of tubulin polymerization and anthropic cancer cell lines. Among them, compound 33 displayed the most potent tubulin polymerization inhibitory activity in vitro (IC50  = 1...

journal_title：Chemical biology & drug design

authors： Wang YT,Cai XC,Shi TQ,Zhang YL,Wang ZC,Liu CH,Zhu HL

更新日期：2017-07-01 00:00:00

abstract：:Six lycorine derivatives were prepared, characterized, and evaluated for their in vitro anti-Trichomonas vaginalis activity. Compounds bearing an acetyl (2), lauroyl (3), benzoyl (4 and 5), and p-nitrobenzoyl (6 and 7) groups were synthesized. The best activity was achieved with lycorine esterified at C-2 position wit...

journal_title：Chemical biology & drug design

authors： Giordani RB,Junior CO,de Andrade JP,Bastida J,Zuanazzi JA,Tasca T,de Almeida MV

更新日期：2012-07-01 00:00:00

abstract：:Aberrant activation of the phosphoinositide 3-kinase pathway because of genetic mutations of essential signalling proteins has been associated with human diseases including cancer and diabetes. The pivotal role of 3-phosphoinositide-dependent kinase-1 in the PI3K signalling cascade has made it an attractive target for...

journal_title：Chemical biology & drug design

authors： Stockman BJ,Kothe M,Kohls D,Weibley L,Connolly BJ,Sheils AL,Cao Q,Cheng AC,Yang L,Kamath AV,Ding YH,Charlton ME

更新日期：2009-02-01 00:00:00

abstract：:CORAL (CORrelations And Logic, http://www.insilico.eu/coral/) is a freeware available on the Internet. This freeware is designed to build up quantitative structure - property/activity relationships. The molecular structure for CORAL should be represented by the simplified molecular input line entry system (SMILES). Op...

journal_title：Chemical biology & drug design

authors： Toropova AP,Toropov AA,Benfenati E,Gini G

更新日期：2012-03-01 00:00:00

abstract：:Tuberculosis is the second leading infectious killer with 9 million new cases in 2009. Extensive use of pathogen's lipid metabolism especially in utilizing the host lipids and virulence highlights the importance of exported lipid-catabolizing enzymes. Current study aims to emphasize the importance of Rv0183, an export...

journal_title：Chemical biology & drug design

authors： Saravanan P,Dubey VK,Patra S

更新日期：2012-06-01 00:00:00

abstract：:Frequency of tuberculosis is progressively increasing worldwide. New emerging strains of bacilli that are emerging are resistant to the currently available drugs which make this issue more alarming. In this regard, a series of substituted quinolinyl chalcones, quinolinyl pyrimidines, and pyridines were synthesized and...

journal_title：Chemical biology & drug design

authors： Khunt RC,Khedkar VM,Coutinho EC

更新日期：2013-12-01 00:00:00

abstract：:CCR3, a G protein-coupled receptor, plays a central role in allergic inflammation and is an important drug target for inflammatory diseases. To understand the structure-function relationship of CCR3 receptor, different computational techniques were employed, which mainly include: (i) homology modeling of CCR3 receptor...

journal_title：Chemical biology & drug design

authors： Jain V,Saravanan P,Arvind A,Mohan CG

更新日期：2011-05-01 00:00:00

abstract：:Follicle-stimulating hormone is important for mammalian reproduction. It acts through specific receptors located on the plasma membrane of granulosa cells in ovaries and Sertoli cells in testes. The binding of follicle-stimulating hormone to its receptor activates intracytoplasmic signaling pathways leading to steroid...

journal_title：Chemical biology & drug design

authors： Navalakhe RM,Jagtap DD,Nayak SU,Nandedkar TD,Mahale SD

更新日期：2013-08-01 00:00:00

abstract：:The NS5B RNA-dependent RNA polymerase (RdRP) is a promising therapeutic target for developing novel anti-hepatitis C virus (HCV) drugs. In this work, a combined molecular modeling study was performed on a series of 193 5-hydroxy-2H-pyridazin-3-one derivatives as inhibitors of HCV NS5B Polymerase. The best 3D-QSAR mode...

journal_title：Chemical biology & drug design

authors： Yu H,Fang Y,Lu X,Liu Y,Zhang H

更新日期：2014-01-01 00:00:00

abstract：:Microsomal prostaglandin E synthase-1 (mPGES-1) is the key enzyme for prostaglandin E2 (PGE2) generation during inflammation and is a potential target for designing anti-inflammatory drugs. Potential inhibitors of m-PGES-1 were selected from traditional Chinese medicine (TCM Database@Taiwan) based on the pharmacophore...

journal_title：Chemical biology & drug design

authors： Chen KC,Sun MF,Yang SC,Chang SS,Chen HY,Tsai FJ,Chen CY

更新日期：2011-10-01 00:00:00

abstract：:Phosphodiesterase 11 (PDE11) is the latest isoform of the PDEs family to be identified, acting on both cyclic adenosine monophosphate and cyclic guanosine monophosphate. The initial reports of PDE11 found evidence for PDE11 expression in skeletal muscle, prostate, testis, and salivary glands; however, the tissue distr...

journal_title：Chemical biology & drug design

authors： Cichero E,D'Ursi P,Moscatelli M,Bruno O,Orro A,Rotolo C,Milanesi L,Fossa P

更新日期：2013-12-01 00:00:00

abstract：:A series of novel C-aryl glucosides with substituents at the 3'-position or cyclization at 3', 4'-positions of the distal aryl ring were designed and synthesized, which might decrease the oxidative metabolism of dapagliflozin. Preliminary evaluation for hypoglycemic effect and the risk of hypoglycemia were carried out...

journal_title：Chemical biology & drug design

authors： Li Z,Wang X,Xu X,Qiu Q,Jiao L,Huang W,Qian H

更新日期：2015-10-01 00:00:00

abstract：:During SAR development of previously reported pyrrolocarbazole 1, a potent PARP-1 inhibitor, compound 14, was discovered serendipitously to be a prodrug of compound 1. ...

journal_title：Chemical biology & drug design

authors： Dunn D,Husten J,Aimone LD,Ator MA,Chatterjee S

更新日期：2013-09-01 00:00:00

abstract：:In this study, 3D-pharmacophore models of Aurora B kinase inhibitors have been developed by using HipHop and HypoGen modules in Catalyst software package. The best pharmacophore model, Hypo1, which has the highest correlation coefficient (0.9911), consists of one hydrogen-bond acceptor, one hydrogen-bond donor, one hy...

journal_title：Chemical biology & drug design

authors： Wang HY,Li LL,Cao ZX,Luo SD,Wei YQ,Yang SY

更新日期：2009-01-01 00:00:00

abstract：:In this study, arginine vasopressin analogues modified with proline derivatives - indoline-2-carboxylic acid (Ica), (2S,4R)-4-(naphthalene-2-ylmethyl)pyrrolidine-2-carboxylic acid (Nmp), (2S,4S)-4-aminopyroglutamic acid (APy) and (2R,4S)-4-aminopyroglutamic acid, (Apy) - were examined using NMR spectroscopy and molecu...

journal_title：Chemical biology & drug design

authors： Sikorska E,Sobolewski D,Kwiatkowska A

更新日期：2012-04-01 00:00:00

abstract：:EGFR is a well-established therapeutic target of clinical relevance in cancer. However, acquisition of secondary mutation (T790M) makes first-generation inhibitors ineffective. Therefore, to circumvent the problem of resistance, new T790M/L858R (TMLR) double mutant inhibitors are required. In this study, fragment-base...

journal_title：Chemical biology & drug design

authors： Fatima S,Pal D,Agarwal SM

更新日期：2019-07-01 00:00:00