Q817G mutation in phosphodiesterase type 5: Conformational analysis and dissociation profile of the inhibitor Tadalafil.

abstract：:The design of an unprecedented multicomponent reaction to and synthesis of 2-amino-5-ketoaryl pyrroles are described. The compounds (14 examples) can be synthesized by reacting aminoacetophenone sulfonamides, (hetero)aromatic aldehydes, and malonodinitrile or cyanoacetic acid derivatives in one-pot manner. Pharmacopho...

journal_title：Chemical biology & drug design

authors： Wang K,Dömling A

更新日期：2010-03-01 00:00:00

abstract：:In this study, we searched for potential DNA GyrB inhibitors using pharmacophore-based virtual screening followed by molecular docking and molecular dynamics simulation approaches. For this purpose, a set of 248 DNA GyrB inhibitors was collected from the literature and a well-validated pharmacophore model was generate...

journal_title：Chemical biology & drug design

authors： Islam MA,Pillay TS

更新日期：2017-08-01 00:00:00

abstract：:To understand the protein transduction domain (PTD)-mediated protein transduction behavior and to explore its potential in delivering biopharmaceutic drugs, we prepared four TAT-EGFP conjugates: TAT(+)-EGFP, TAT(-)-EGFP, EGFP-TAT(+) and EGFP-TAT(-), where TAT(+) and TAT(-) represent the original and the reversed TAT s...

journal_title：Chemical biology & drug design

authors： Guo Q,Zhao G,Hao F,Guan Y

更新日期：2012-05-01 00:00:00

abstract：:Current emphasis on structure-based design and other computational methods have encouraged medicinal chemists to learn traditionally 'expert' techniques of molecular modeling, computer-aided drug design, and cheminformatics. Molecular Conceptor (Synergix Ltd) is a multimedia software for teaching three-dimensional dru...

journal_title：Chemical biology & drug design

authors： Cohen C,Fischel O,Cohen E

更新日期：2007-01-01 00:00:00

abstract：:We report the first account of a comparative analysis of the binding affinities of nine FDA-approved drugs against subtype B as well as the South African subtype C HIV PR (C-SA). A standardized protocol was used to generate the inhibitor/C-SA PR complexes with the relative positions of the inhibitors taken from the co...

journal_title：Chemical biology & drug design

authors： Ahmed SM,Kruger HG,Govender T,Maguire GE,Sayed Y,Ibrahim MA,Naicker P,Soliman ME

更新日期：2013-02-01 00:00:00

abstract：:A new series of fluoroquinolone-based benzothiazolyl-4-thiazolidinone hybrids has been yielded via sulfated tungstate-promoted highly accelerated N-formylation at a piperazine residue of ciprofloxacin and norfloxacin entities. The formylated fluoroquinolone moieties were then coupled with substituted 2-aminobenzothiaz...

journal_title：Chemical biology & drug design

authors： Patel RV,Park SW

更新日期：2014-07-01 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

abstract：:Specific assembly of ribonucleoprotein complexes is essential in controlling various cellular functions including gene regulation. Diverse scaffolds containing proteins or nucleic acids could play key roles in stabilizing specific ribonucleoprotein complexes by enhancing protein-protein or RNA-protein interactions. On...

journal_title：Chemical biology & drug design

authors： Chiu YL,Cao H,Rana TM

更新日期：2007-04-01 00:00:00

abstract：:Malaria, mainly caused by Plasmodium falciparum and Plasmodium vivax, has been a growing cause of morbidity and mortality. P. falciparum is more lethal than is P. vivax, but there is a vital need for effective drugs against both species. Geranylgeranyl diphosphate synthase (GGPPS) is an enzyme involved in the biosynth...

journal_title：Chemical biology & drug design

authors： Venkatramani A,Gravina Ricci C,Oldfield E,McCammon JA

更新日期：2018-06-01 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：:HIV-1 integrase enzyme plays an important role in the life cycle of HIV and responsible for integration of virus into human genome. Here, both computational and synthetic approaches were used to design and synthesize newer HIV-1 integrase inhibitors. Pharmacophore mapping was performed on 20 chemically diverse molecul...

journal_title：Chemical biology & drug design

authors： Bhatt H,Patel P,Pannecouque C

更新日期：2014-02-01 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：:A series of novel naphthalimide derivatives with 4-[4-(3,3-diphenylallyl)piperazin-1-yl]benzoic acid as side chain were designed and synthesized. Their antitumor activities were evaluated against a variety of cancer cell lines in vitro. Preliminary results showed that most of the derivatives had cytotoxic activity com...

journal_title：Chemical biology & drug design

authors： Wu A,Mei P,Xu Y,Qian X

更新日期：2011-12-01 00:00:00

abstract：:Among various strategies, the de novo design and in silico approaches are being used to develop the short peptides, models of modified peptides, and mimetics as clinically useful drugs with improved stability and bioavailability. The resulting models will help to isolate the factors behind the folded structure formati...

journal_title：Chemical biology & drug design

authors： Kulkarni AK,Ojha RP

更新日期：2014-11-01 00:00:00

abstract：:The present study reported the synthesis and biologic evaluation of new pyrazolone derivatives for COX-2 inhibitory activities and investigated in vivo for their anti-inflammatory activities using carrageenan-induced rat paw edema model as well as in vitro using HRBC membrane stabilization and protein denaturation met...

journal_title：Chemical biology & drug design

authors： Dube PN,Bule SS,Mokale SN,Kumbhare MR,Dighe PR,Ushir YV

更新日期：2014-10-01 00:00:00

abstract：:As protein/protein interactions usually trigger signalling processes, inhibitors of those interactions must preclude protein binding without eliciting the signalling process themselves. To accomplish those goals, small molecules need to target those protein residues that contribute the most to binding (binding hotspot...

journal_title：Chemical biology & drug design

authors： Liu Y,Schön A,Freire E

更新日期：2013-01-01 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：:GIIA secreted phospholipase A2 (GIIA sPLA2 ) is a potent target for drug discovery. To distinguish the activity level of the inhibitors of GIIA sPLA2 , we built 24 classification models by three machine learning algorithms including support vector machine (SVM), decision tree (DT), and random forest (RF) based on 452 ...

journal_title：Chemical biology & drug design

authors： Zhang S,Li Y,Qin Z,Tu G,Chen G,Yan A

更新日期：2019-05-01 00:00:00

abstract：:Irritable bowel syndrome (IBS) is a chronic disease characterized by abdominal pain and changes in bowel habits. Patients with IBS comprise a significant portion of attendants at the outpatient clinics. Targeting intestinal opioid receptors was found successful in alleviating pain and diarrhea-two major symptoms of IB...

journal_title：Chemical biology & drug design

authors： Fabisiak A,Sobocińska M,Kamysz E,Fichna J,Zielińska M

更新日期：2018-07-01 00:00:00

abstract：:As the most common primary malignant brain tumors, gliomas cause more years of life lost than do any other tumors. Recently, abnormalities of the eukaryotic initiation factors (EIFs) have been reported in gliomas. Yet the role of EIF3D, which encodes a subunit of EIF3 multiprotein complex, remains poorly understood. I...

journal_title：Chemical biology & drug design

authors： Ren M,Zhou C,Liang H,Wang X,Xu L

更新日期：2015-10-01 00:00:00

abstract：:The activation mechanism of G-protein-coupled receptors triggered upon binding of a ligand represents a very important 'conformational switch' in the biological array of signal transduction. However, the molecular and functional details for this activation switch remain unknown. Random saturation mutagenesis data on t...

journal_title：Chemical biology & drug design

authors： Sen S,Baranski TJ,Nikiforovich GV

更新日期：2008-03-01 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：:Human serum albumin (HSA) is the most abundant protein in plasma, which plays a central role in drug pharmacokinetics because most compounds bound to HSA in blood circulation. To understand binding characterization of non-steroidal anti-inflammatory drugs to HSA, we resolved the structure of diclofenac and HSA complex...

journal_title：Chemical biology & drug design

authors： Zhang Y,Lee P,Liang S,Zhou Z,Wu X,Yang F,Liang H

更新日期：2015-11-01 00:00:00

abstract：:In this study, novel acridone-1,2,4-oxadiazole-1,2,3-triazole hybrids were designed, synthesized, and evaluated for their acetylcholinesterase and butyrylcholinesterase inhibitory activity. Among various synthesized compounds, 10-((1-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)acrid...

journal_title：Chemical biology & drug design

authors： Mohammadi-Khanaposhtani M,Mahdavi M,Saeedi M,Sabourian R,Safavi M,Khanavi M,Foroumadi A,Shafiee A,Akbarzadeh T

更新日期：2015-12-01 00:00:00

abstract：:The design, synthesis and utility of fluorescence probes that bind to the DFG-out conformation of p38alpha kinase are described. Probes that demonstrate good affinity for p38alpha, have been identified and one of the probes, PF-04438255, has been successfully used in an high throughput screening (HTS) assay to identif...

journal_title：Chemical biology & drug design

authors： Tecle H,Feru F,Liu H,Kuhn C,Rennie G,Morris M,Shao J,Cheng AC,Gikunju D,Miret J,Coli R,Xi SH,Clugston SL,Low S,Kazmirski S,Ding YH,Cao Q,Johnson TL,Deshmukh GD,DiNitto JP,Wu JC,English JM

更新日期：2009-12-01 00:00:00

abstract：:Novel series of 3-O-arylalkylbenzamide and 3-O-arylalkyl-2,6-difluorobenzamide derivatives were synthesized and evaluated for their on-target activity and antibacterial activity. The results indicated that the 3-O-arylalkyl-2,6-difluorobenzamide derivatives possessed much better on-target activity and antibacterial ac...

journal_title：Chemical biology & drug design

authors： Qiang S,Wang C,Venter H,Li X,Wang Y,Guo L,Ma R,Ma S

更新日期：2016-02-01 00:00:00

abstract：:CXCR4 plays a crucial role as a co-receptor with CCR5 for HIV-1 anchoring to mammalian cell membrane and is implicated in cancer metastasis and inflammation. In the current work, we study the relationship of structure and activity of AMD11070 derivatives and other inhibitors of CXCR4 using HQSAR, docking and molecular...

journal_title：Chemical biology & drug design

authors： Zhang C,Du C,Feng Z,Zhu J,Li Y

更新日期：2015-02-01 00:00:00

abstract：:The first example of an inhibitor of the kinase TAK1 that binds in the DFG-out conformation is disclosed. These preliminary studies used kinase-targeted screening and structure-based drug design to create a molecule with dual pharmacological inhibition of p38 and TAK1 that demonstrated significant activity in a cell-b...

journal_title：Chemical biology & drug design

authors： Kilty I,Green MP,Bell AS,Brown DG,Dodd PG,Hewson C,Hughes SJ,Phillips C,Ryckmans T,Smith RT,van Hoorn WP,Cohen P,Jones LH

更新日期：2013-11-01 00:00:00

abstract：:Forty-eight chromone derivatives were evaluated for their antioxidant activity using 2,2-diphenyl-1-picrylhydrazyl free radical scavenging assay, ferrous ions (Fe(2+) ) chelating activity test, total antioxidant activity test (Ferric thiocyanate and Thiobarbituric acid methods), and total reductive capability (potassi...

journal_title：Chemical biology & drug design

authors： Phosrithong N,Samee W,Nunthanavanit P,Ungwitayatorn J

更新日期：2012-06-01 00:00:00

abstract：:The human brain FABP (FABP7) has been shown to be an intracellular carrier protein that can significantly potentiate the uptake of the endocannabinoid anandamide. For this reason, there is a great interest in the discovery and development of FABP7 inhibitors for treating stress, pain, inflammation, and drug abuse. We ...

journal_title：Chemical biology & drug design

authors： Tyukhtenko S,Chan K,Jiang R,Zhou H,Mercier RW,Yang DP,Makriyannis A,Guo JJ

更新日期：2015-05-01 00:00:00