Virtual Screening on MMP-13 Led to Discovering New Inhibitors Including a Non-Zinc Binding and a Micro Molar One: A Successful Example of Receptor Selection According to Cross-Docking Results for a Flexible Enzyme.

abstract：AIM AND OBJECTIVE:Calculus Bovis (CB) has been employed to treat diseases for a long time. It has been identified to play significant anti-inflammatory and anti-tumor roles. However, the mechanism of treating primary liver cancer (PLC) remains to be revealed. This study aims to clarify the molecules and mechanisms of C...

journal_title：Combinatorial chemistry & high throughput screening

authors： Zhang Z,Zeng P,Gao W,Wu R,Deng T,Chen S,Tian X

更新日期：2021-01-01 00:00:00

abstract：:The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 46 xanthine derivatives reported for DPP-IV inhibition using PHASE module of Schrodinger software. The present works also encompasses molecular interaction of 46 xanthine ligand th...

journal_title：Combinatorial chemistry & high throughput screening

authors： Agrawal R,Jain P,Dikshit SN,Bahare RS

更新日期：2013-05-01 00:00:00

abstract：:Polo-like kinase 1 (Plk1) is a decisive enzyme with its multifunctional activity in cell cycle progression especially mitosis. The over expression of Plk1 in broad spectrum of cancer types turns into a promising therapeutic target against cancer. In the present study, several ligand based pharmacophore models and atom...

journal_title：Combinatorial chemistry & high throughput screening

authors： Chekkara R,Gorla VR,Susithra E,Tenkayala SR

更新日期：2014-01-01 00:00:00

abstract：:There is increasing evidence that redox regulation of transcription, particularly activator protein-1 (AP-1) and nuclear factor kappa B (NF-kappaB), is important in inflammatory diseases. Human thioredoxin (TRX), a member of the oxidoreductase superfamily, was initially identified, as a factor which augments the produ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Eguchi M,McMillan M,Nguyen C,Teo JL,Chi EY,Henderson WR Jr,Kahn M

更新日期：2003-11-01 00:00:00

abstract：:Artificial neural networks (ANNs) have been applied for the quantitative structure-activity relationships (QSAR) studies of antibacterial activity against Escherichia coli, Serratia marcescens, Proteus vulgaris, Klebsiella pneumoniae and Pseudomonas aeruginosa of a large series of new imidazole derivatives. Antibacter...

journal_title：Combinatorial chemistry & high throughput screening

authors： Bucinski A,Markuszewski MJ,Wiktorowicz W,Krysinski J,Kaliszan R

更新日期：2004-06-01 00:00:00

abstract：AIM AND OBJECTIVE:Antibiotic resistance is a serious constraint to the development of new effective antibacterials. Therefore, the discovery of the new antibacterials remains one of the main challenges in modern medicinal chemistry. This study was undertaken to identify novel molecules with antibacterial activity. MAT...

journal_title：Combinatorial chemistry & high throughput screening

authors： Ivanenkov YA,Yamidanov RS,Osterman IA,Sergiev PV,Aladinskiy VA,Aladinskaya AV,Terentiev VA,Veselov MS,Ayginin AA,Skvortsov DA,Komarova KS,Chemeris AV,Baimiev AK,Sofronova AA,Malyshev AS,Machulkin AE,Petrov RA,Bezrukov D

更新日期：2019-08-08 00:00:00

abstract：:An efficient, one-pot and three-component synthesis of biologically important heterocyclic compounds is described from the reaction of primary amines and phenyl isothiocyanate in the presence of acryloyl chloride at room temperature without the need to use any catalyst. ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Zolali A,Nasiri F,Omid-Niakan S

更新日期：2014-01-01 00:00:00

abstract：BACKGROUND:Depression is a mental illness caused by the imbalance of important neurotransmitters such as serotonin (5-HT) and norepinephrine (NE). It is a serious neurological disorder that could be treated by antidepressant drugs. OBJECTIVE:There are two major classes such as TCAs and phenoxyphenylpropylamines which ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Kumar A,Nandi S,Saxena AK

更新日期：2020-08-31 00:00:00

abstract：:Chemical inhibitors have had a profound impact on many diverse fields of biology. The goal of chemical genetics is to use small molecules to perturb biological systems in a manner conceptually similar to traditional genetics. Key to the advancement of the chemical genetic paradigm is the further development of tools a...

journal_title：Combinatorial chemistry & high throughput screening

authors： Tochtrop GP,King RW

更新日期：2004-11-01 00:00:00

abstract：:In the post-human genome-sequencing era, the availability of recombinant proteins has become crucial for the identification of proteins with therapeutic potential. Based upon bioinformatic coding predictions of the genes for putative secreted proteins, we established a high-throughput protein pipeline (HTPP) for the p...

journal_title：Combinatorial chemistry & high throughput screening

authors： Battle T,Antonsson B,Feger G,Besson D

更新日期：2006-11-01 00:00:00

abstract：:It is practically impossible in a short period of time to synthesize and test all compounds in any large exhaustive chemical library. We discuss rational approaches to selecting representative subsets of virtual libraries that help direct experimental synthetic efforts for both targeted and diverse library design. For...

journal_title：Combinatorial chemistry & high throughput screening

authors： Tropsha A,Zheng W

更新日期：2002-03-01 00:00:00

abstract：:In recent years, combinatorial libraries have become a major tool for drug discovery and drug development. Along the way, one potential use of combinatorial chemistry libraries almost been neglected: the basic study of intermolecular interactions. Especially "one-bead-one-structure" libraries can be a powerful means f...

journal_title：Combinatorial chemistry & high throughput screening

authors： Nestler HP,Liu R

更新日期：1998-10-01 00:00:00

abstract：:Tumorigenesis may be affected by various cellular components in the tumor cells and/or by tumor microenvironmental factors. Cytokines, including chemokines (chemotactic cytokines) are polypeptides or small soluble proteins generated by leukocytes and non-leukocytes, including cancer cells and stromal cells, for exampl...

journal_title：Combinatorial chemistry & high throughput screening

authors： Zeng J,Xie K,Wu H,Zhang B,Huang C

更新日期：2012-03-01 00:00:00

abstract：:Protein methyltransferases (PMTs) orchestrate epigenetic modifications through post-translational methylation of various protein substrates including histones. Since dysregulation of this process is widely implicated in many cancers, it is of pertinent interest to screen inhibitors of PMTs, as they offer novel target-...

journal_title：Combinatorial chemistry & high throughput screening

authors： Ibanez G,Shum D,Blum G,Bhinder B,Radu C,Antczak C,Luo M,Djaballah H

更新日期：2012-06-01 00:00:00

abstract：:In pursuit of utilizing combinatorial peptide libraries on beads, rapid and robust screening is one of the key steps for the success of high-throughput process. We have introduced improved structural features that greatly facilitate a MALDI-MS/MS-based sequencing, associated with easy and fast synthesis and analysis o...

journal_title：Combinatorial chemistry & high throughput screening

authors： Jee JE,Ang YL,Cha J,Ang MW,Ling J,Lim J,Lee SS

更新日期：2014-01-01 00:00:00

abstract：:A biomimetic sensor is proposed as a promising new analytical method for determination of captopril in different classes of samples. The sensor was prepared by modifying a carbon paste electrode with iron (II) phthalocyanine bis(pyridine) [FePc(dipy)] complex. Amperometric measurements in a batch analytical mode were ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Wong A,Lanza MR,Sotomayor MD

更新日期：2010-09-01 00:00:00

abstract：:Crucial to the success of directed evolution of enantioselective enzymes for use as catalysts in synthetic organic chemistry is the availability of high-throughput assays for determining the enantiopurity of thousands of samples. Although several such ee-assays are available, they entail time and effort, which means t...

journal_title：Combinatorial chemistry & high throughput screening

authors： Reetz MT,Wang LW

更新日期：2006-05-01 00:00:00

abstract：:In recent years, a trend of change has been observed within pharmaceutical industry. As modern drug discovery has reached a remarkable level of complexity and drugs need to be discovered, developed and produced against strict timelines and within cost- and regulatory constraints, industry seeks "lean" solutions to inc...

journal_title：Combinatorial chemistry & high throughput screening

authors： Pieters S,Dejaegher B,Vander Heyden Y

更新日期：2010-07-01 00:00:00

abstract：:Growth hormone secretagogues (GHSs) are synthetic molecules that stimulate and amplify pulsatile pituitary growth hormone release, via a separate pathway distinct from GH releasing hormone/somatostatin. The activity of GHSs is not fully specific for GH secretion; some GHSs also have slight releasing activity on other ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Isidro ML,Cordido F

更新日期：2006-03-01 00:00:00

abstract：:A pulsed ultrafiltration-mass spectrometric screening assay has been developed to generate and identify electrophilic metabolites of xenobiotic compounds formed by hepatic cytochrome P450 enzymes. This assay would be suitable for the early identification of potentially toxic compounds during the initial phase of drug ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Nikolic D,Fan PW,Bolton JL,van Breemen RB

更新日期：1999-06-01 00:00:00

abstract：:Substructural Molecular Fragments (SMF) method was applied for computer-aided design of new compounds potentially possessing high anti-HIV activities: tetrahydroimidazobenzodiazepinone (TIBO) derivatives and 1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives. Using available experimental data, the SMF...

journal_title：Combinatorial chemistry & high throughput screening

authors： Varnek A,Solov'ev VP

更新日期：2005-08-01 00:00:00

abstract：:Drug transporters play an important role in the absorption, distribution, excretion and toxicity of both endogenous and exogenous compounds. Transporters may act as physiological 'gatekeepers' in the regulation of the pharmacological and/or toxicological effects of drugs by limiting distribution to tissues responsible...

journal_title：Combinatorial chemistry & high throughput screening

authors： Lai Y,Sampson KE,Stevens JC

更新日期：2010-02-01 00:00:00

abstract：:Microwave-assisted Suzuki-Miyaura and Stille cross-coupling reactions for the synthesis of highly electron-rich and diversely functionalized biaryl intermediates are presented. Microwave-irradiation has been demonstrated to be a very powerful tool for performing difficult transition metal-catalyzed cross-coupling reac...

journal_title：Combinatorial chemistry & high throughput screening

authors： Appukkuttan P,Dehaen W,Van der Eycken E

更新日期：2007-11-01 00:00:00

abstract：:G protein-coupled receptors (GPCRs) are signaling molecules with a wide variety of skills. Members of this large family of membrane protein have been shown to regulate the activities of the different signaling pathways of the ligand specific manner. α2-adrenoceptors (α2-ARs) are one of the GPCRs and the stimulation of...

journal_title：Combinatorial chemistry & high throughput screening

authors： Yang H,He L,Yan M,He JG,Yu T

更新日期：2013-06-28 00:00:00

abstract：:Whole Cell-matrix-assisted laser desorption/ionization-time-of-flight mass spectrometry (MALDI-TOF-MS) is an emerging sensitive technique for rapid typing of microorganisms, efficient screening of biocombinatorial libraries of natural compounds and the analysis of complex biological samples, as whole cells, subcellula...

journal_title：Combinatorial chemistry & high throughput screening

authors： Vater J,Gao X,Hitzeroth G,Wilde C,Franke P

更新日期：2003-09-01 00:00:00

abstract：BACKGROUND:Lead (Pb) remains a common contaminant in the environment in many parts of the world. Pb exposure adversely affects many human organs, including the gonads, via oxidant and inflammatory marker propagation in affected tissues. Moringa oleifera leaf extract (MOE) is a rich source of antioxidants reported to ha...

journal_title：Combinatorial chemistry & high throughput screening

authors： Albasher G,Alrajhi R,Alshammry E,Almeer R

更新日期：2020-09-23 00:00:00

abstract：:High throughput screening (HTS) campaigns, where laboratory automation is used to expose biological targets to large numbers of materials from corporate compound collections, have become commonplace within the lead generation phase of pharmaceutical discovery. Advances in genomics and related fields have afforded a we...

journal_title：Combinatorial chemistry & high throughput screening

authors： Yang X,Parker D,Whitehead L,Ryder NS,Weidmann B,Stabile-Harris M,Kizer D,McKinnon M,Smellie A,Powers D

更新日期：2006-02-01 00:00:00

abstract：:Cyclic peptides have been often utilized as metabolically stable, conformationally restricted mimics of different kinds of biologically active peptides, including peptide antibiotics, endogenous opioid peptides, integrin inhibitors, peptide hormones, anticancer peptides, and so on. And in particular, cyclic compounds ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Gentilucci L,Cardillo G,Tolomelli A,Squassabia F,De Marco R,Chiriano G

更新日期：2009-12-01 00:00:00

abstract：AIM AND OBJECTIVE:The present method is simple, green and highly efficient for the synthesis of 2-amino-4H-pyran derivatives which are achieved by a one pot three component cyclocondensation of aldehyde, malanonitrile and ethyl acetoacetate or methyl acetoacetate using DABCO under solvent free with grinding conditions ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Waghmare AS,Pandit SS,Suryawanshi DM

更新日期：2018-01-01 00:00:00

abstract：:Therapeutic options for many infections are extremely limited and at crisis point. We run the risk of entering a second pre-antibiotic era. There had been no miracle drug for the patients infected by resistant microbial pathogens. Most of the very few new drugs under development have problems with their toxicity, or p...

journal_title：Combinatorial chemistry & high throughput screening

authors： Phougat N,Khatri S,Singh A,Dangi M,Kumar M,Dabur R,Chhillar AK

更新日期：2014-01-01 00:00:00