Modeling of Cdc25B dual specifity protein phosphatase inhibitors: docking of ligands and enzymatic inhibition mechanism.

abstract：:Leishmaniasis is a complex disease caused by over 20 Leishmania species that primarily affects populations with poor socioeconomic conditions. Currently available drugs for treating leishmaniasis include amphotericin B, paromomycin, and pentavalent antimonials, which have been associated with several limitations, such...

journal_title：ChemMedChem

authors： Herrera-Acevedo C,Perdomo-Madrigal C,Muratov EN,Scotti L,Scotti MT

更新日期：2020-12-17 00:00:00

abstract：:Based on the crystal structures of human alpha-GalCer-CD1d and iNKT-alpha-GalCer-CD1d complexes, nonglycosidic analogues of alpha-GalCer were synthesized. They activate iNKT cells resulting in dendritic cell maturation and the priming of antigen-specific T and B cells. Therefore, they are attractive adjuvants in vacci...

journal_title：ChemMedChem

authors： Reddy BG,Silk JD,Salio M,Balamurugan R,Shepherd D,Ritter G,Cerundolo V,Schmidt RR

更新日期：2009-02-01 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

abstract：:Iron is essential for the pathogenicity and virulence of Mycobacterium tuberculosis, which synthesises salicyl-capped siderophores (mycobactins) to acquire this element from the host. MbtA is the adenylating enzyme that catalyses the initial reaction of mycobactin biosynthesis and is solely expressed by mycobacteria. ...

journal_title：ChemMedChem

authors： Ferguson L,Wells G,Bhakta S,Johnson J,Guzman J,Parish T,Prentice RA,Brucoli F

更新日期：2019-10-04 00:00:00

abstract：:Recently we reported on aryl-fluorosulfates as possible stable and effective electrophiles for the design of lysine covalent, cell permeable antagonists of protein-protein interactions (PPIs). Here we revisit the use of aryl-sulfonyl fluorides as Lys-targeting moieties, incorporating these electrophiles in XIAP (X-lin...

journal_title：ChemMedChem

authors： Gambini L,Udompholkul P,Salem AF,Baggio C,Pellecchia M

更新日期：2020-11-18 00:00:00

abstract：:Steroid derivatives bearing fluorescent groups such as anthracene, dansyl, deazaflavin, and pyrene attached to C6 were synthesized. These compounds are unique inhibitors of cytochrome P450 3A4 (CYP3A4) and display similar IC(50) values in the microM range for the CYP3A4 substrates midazolam, testosterone, and nifedipi...

journal_title：ChemMedChem

authors： Chougnet A,Grinkova Y,Ricard D,Sligar S,Woggon WD

更新日期：2007-05-01 00:00:00

abstract：:A diverse group of proteins, the activities of which are precisely orchestrated during mitosis, have emerged as targets for cancer therapeutics; these include the Aurora kinases (AKs), Polo-like kinases (PLKs), and the kinesin spindle protein (KSP). KSP is essential for the proper separation of spindle poles during mi...

journal_title：ChemMedChem

authors： Song H,Zhou S,Wang R,Li S

更新日期：2013-11-01 00:00:00

abstract：:Insulin resistance is a major pathophysiological feature in the development of type 2 diabetes (T2DM). Ferulic acid is known for attenuating the insulin resistance and reducing the blood glucose in T2DM rats. In this work, we designed and synthesized a library of new ferulic acid amides (FAA), which could be considere...

journal_title：ChemMedChem

authors： Yasmin S,Cerchia C,Badavath VN,Laghezza A,Dal Piaz F,Mondal SK,Atlı Ö,Baysal M,Vadivelan S,Shankar S,Siddique MUM,Pattnaik AK,Singh RP,Loiodice F,Jayaprakash V,Lavecchia A

更新日期：2020-10-08 00:00:00

abstract：:Protein disulfide isomerase (PDI) is overexpressed in glioblastoma, the most aggressive form of brain cancer, and folds nascent proteins responsible for the progression and spread of the disease. Herein we describe a novel nanomolar PDI inhibitor, pyrimidotriazinedione 35G8, that is toxic in a panel of human glioblast...

journal_title：ChemMedChem

authors： Kyani A,Tamura S,Yang S,Shergalis A,Samanta S,Kuang Y,Ljungman M,Neamati N

更新日期：2018-01-22 00:00:00

abstract：:Three photoswitchable tetrapeptides, based on a known synthetic antibacterial, were designed and synthesized to determine activity against Staphylococcus aureus. Each peptide contains an azobenzene photoswitch incorporated into either the N-terminal side chain (1), C-terminal side chain (2), or the C-terminus (3) to a...

journal_title：ChemMedChem

authors： Yeoh YQ,Horsley JR,Yu J,Polyak SW,Jovcevski B,Abell AD

更新日期：2020-08-19 00:00:00

abstract：:Progesterone plays an important role in the female reproductive system. However, there is also evidence that gynecologic disorders/diseases such as uterine fibroids and endometriosis are progesterone-dependent. Steroidal and non-steroidal selective progesterone receptor modulators (SPRMs) have shown potential for the ...

journal_title：ChemMedChem

authors： Möller C,Bone W,Cleve A,Klar U,Rotgeri A,Rottmann A,Schultze-Mosgau MH,Wagenfeld A,Schwede W

更新日期：2018-11-06 00:00:00

abstract：:Modern organizations conducting drug-discovery programs frequently apply high-throughput screening to generate novel hit structures for the indications of interest. Systematic hit-to-lead processes have been established at most pharmaceutical companies to ensure a smooth conversion of hits into high-quality lead struc...

journal_title：ChemMedChem

authors： Steinmeyer A

更新日期：2006-01-01 00:00:00

abstract：:The therapeutic potential of photoactive CO-releasing molecules (photoCORMs) have called for close examination of the roles of the ligand(s) and the central metal atoms on the overall photochemical labilization of the metal-CO bonds. Along this line, we have synthesized four metal complexes, namely, [MnBr(azpy)(CO)3 ]...

journal_title：ChemMedChem

authors： Chakraborty I,Carrington SJ,Mascharak PK

更新日期：2014-06-01 00:00:00

abstract：:A DNA-encoded chemical library (DECL) with 1.2 million compounds was synthesized by combinatorial reaction of seven central scaffolds with two sets of 343×492 building blocks. Library screening by affinity capture revealed that for some target proteins, the chemical nature of building blocks dominated the selection re...

journal_title：ChemMedChem

authors： Favalli N,Biendl S,Hartmann M,Piazzi J,Sladojevich F,Gräslund S,Brown PJ,Näreoja K,Schüler H,Scheuermann J,Franzini R,Neri D

更新日期：2018-07-06 00:00:00

abstract：:Targeting cytokines has become an important focus in the treatment of many inflammatory disorders. p38 MAP kinase (MAPK) is the key enzyme in regulating the biosynthesis and release of pro-inflammatory cytokines such as IL-1beta and TNFalpha. Inhibition of p38 MAPK results in decreased expression of these cytokines. T...

journal_title：ChemMedChem

authors： Ziegler K,Hauser DR,Unger A,Albrecht W,Laufer SA

更新日期：2009-11-01 00:00:00

abstract：:In an approach to design drugs with higher affinity for π-π stacking and electrostatic interactions with targeted biomolecules, complexes of the type [{cis-Pt(A)2 (L)}2 -μ-{trans-1,4-dach}](NO3 )4 ((A)2 =(NH3 )2 or ethylenediamine (en), L=quinoline (quin) or benzothiazole (bztz), dach=trans-1,4-diaminocyclohexane) wer...

journal_title：ChemMedChem

authors： Ma ES,Daniel AG,Farrell NP

更新日期：2014-06-01 00:00:00

abstract：:Following the discovery of a type III allosteric modulator of cyclin-dependent kinase 2 (CDK2) characterized by a hexahydrocyclopenta[c]quinolone scaffold, three different series of its derivatives were synthesized and biologically evaluated. Docking of the synthesized compounds into the allosteric pocket of CDK2 allo...

journal_title：ChemMedChem

authors： Carlino L,Christodoulou MS,Restelli V,Caporuscio F,Foschi F,Semrau MS,Costanzi E,Tinivella A,Pinzi L,Lo Presti L,Battistutta R,Storici P,Broggini M,Passarella D,Rastelli G

更新日期：2018-12-20 00:00:00

abstract：:Designed multitarget ligands are a popular approach to generating efficient and safe drugs, and fragment-based strategies have been postulated as a versatile avenue to discover multitarget ligand leads. To systematically probe the potential of fragment-based multiple ligand discovery, we have employed a large fragment...

journal_title：ChemMedChem

authors： Brunst S,Kramer JS,Kilu W,Heering J,Pollinger J,Hiesinger K,George S,Steinhilber D,Merk D,Proschak E

更新日期：2020-12-06 00:00:00

abstract：:β-Lactamases (BLs) are important antibiotic-resistance determinants that significantly compromise the efficacy of valuable β-lactam antibacterial drugs. Thus, combinations with BL inhibitor were developed. Avibactam is the first non-β-lactam BL inhibitor introduced into clinical practice. Ceftazidime-avibactam represe...

journal_title：ChemMedChem

authors： Pozzi C,Di Pisa F,De Luca F,Benvenuti M,Docquier JD,Mangani S

更新日期：2018-07-18 00:00:00

abstract：:Global pharmaceutical and biotechnology companies have been building increasingly on the skills and services offered by Indian biotech companies through strategic collaborative partnerships and alliances to fuel their in-house discovery and development pipelines. With the exception of generic press releases, however, ...

journal_title：ChemMedChem

authors： Differding E

更新日期：2014-01-01 00:00:00

abstract：:Six phosphorescent (2-phenyl)pyridine (ppy) gold(III) 2,4,6-tris(trifluoromethyl)phenyl (FMes) complexes were synthesized and investigated for their anticancer potential. The compounds demonstrated strong antiproliferative activity, with EC50 values in the low micromolar range, along with significant accumulation in H...

journal_title：ChemMedChem

authors： Rubbiani R,Zehnder TN,Mari C,Blacque O,Venkatesan K,Gasser G

更新日期：2014-12-01 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：:The development and progression of chronic complications in diabetic patients, such as retinopathy, nephropathy, neuropathy, cataracts, and stroke, are related to the activation and/or overexpression of aldose reductase (ALR2), which is a member of the aldo-keto reductase superfamily. A structure-activity relationship...

journal_title：ChemMedChem

authors： Zhang S,Chen X,Parveen S,Hussain S,Yang Y,Jing C,Zhu C

更新日期：2013-04-01 00:00:00

abstract：:Obesity is one of the main human epidemics today. The increase in fat accumulation, which is associated with obesity, may significantly change the expression of several bioactive molecules known as adipokines. These adipokines interact not only with adipose tissue, but also with metabolically relevant organs such as l...

journal_title：ChemMedChem

authors： Schultz S,Beck-Sickinger AG

更新日期：2013-04-01 00:00:00

abstract：:From insects to cancer: N-Cyano sulfoximines were evaluated for COX inhibition and antiproliferative activity against a panel of cancer cell lines. The most active compound exhibited potent COX-2 inhibition, some selectivity for COX-2 over COX-1, only slight cytotoxicity towards healthy cells (HaCaT skin cells), and n...

journal_title：ChemMedChem

authors： Park SJ,Baars H,Mersmann S,Buschmann H,Baron JM,Amann PM,Czaja K,Hollert H,Bluhm K,Redelstein R,Bolm C

更新日期：2013-02-01 00:00:00

abstract：:Nanoscale materials hold great promise in the therapeutic field. In particular, as carriers or vectors, they help bioactive molecules reach their primary targets. Furthermore, by themselves, certain nanomaterials-regarded as protective-can modulate particular metabolic pathways that are deregulated in pathological sit...

journal_title：ChemMedChem

authors： Bianco A,Muller S

更新日期：2016-01-19 00:00:00

abstract：:A series of pyrazolo[3,4-d]pyrimidines, previously found to be Src inhibitors, was tested for their ability to inhibit proliferation of three Bcr-Abl-positive human leukemia cell lines (K-562, KU-812, and MEG-01), on the basis of the experimental evidence that various Src inhibitors are also active against Bcr-Abl kin...

journal_title：ChemMedChem

authors： Manetti F,Pucci A,Magnani M,Locatelli GA,Brullo C,Naldini A,Schenone S,Maga G,Carraro F,Botta M

更新日期：2007-03-01 00:00:00

abstract：:Different Mannich base derivatives have been studied with the aim of addressing the poor aqueous solubility of the recently disclosed 6-phenethyl-2,3,4,5-tetrahydroazepino[4,3-b]indol-1(6H)-one (1), a human butyrylcholinesterase inhibitor (hBChE, IC50 13 nM) and protective agent in NMDA-induced neurotoxicity, in in vi...

journal_title：ChemMedChem

authors： Purgatorio R,de Candia M,Catto M,Rullo M,Pisani L,Denora N,Carrieri A,Nevskaya AA,Voskressensky LG,Altomare CD

更新日期：2020-11-06 00:00:00

abstract：:Cholesterol esterase (CEase), a serine hydrolase thought to be involved in atherogenesis and thus coronary heart disease, is considered as a target for inhibitor development. We investigated recombinant human and murine CEases with a new fluorometric assay in a structure-activity relationship study of a small library ...

journal_title：ChemMedChem

authors： Dato FM,Sheikh M,Uhl RZ,Schüller AW,Steinkrüger M,Koch P,Neudörfl JM,Gütschow M,Goldfuss B,Pietsch M

更新日期：2018-09-06 00:00:00

abstract：:A small set of aggrecanase inhibitors based on the pyrrolo[3,4-c]quinolin-1-one or oxoisoindoline frameworks bearing a 4-(benzyloxy)phenyl substituent and different zinc binding groups were rationally designed and evaluated in silico by docking studies using the crystal structure of the ADAMTS-5 catalytic domain (PDB ...

journal_title：ChemMedChem

authors： Cappelli A,Nannicini C,Valenti S,Giuliani G,Anzini M,Mennuni L,Giordani A,Caselli G,Stasi LP,Makovec F,Giorgi G,Vomero S

更新日期：2010-05-03 00:00:00