Abstract:
:Protein Kinase C βII (PKCβII) overexpression has been linked to various diabetic microvascular complications viz. retinopathy, neuropathy, and cardiomyopathy. Novel and potent small molecules with preferential selective inhibitory property of PKCβII will be helpful in treatment as well as understanding insight of PKCβII involvement in these complications. Robust 3D hypotheses were developed using both the crystal structure and available PKCβII ligands, and were validated by feature mapping and screening in-house database of reported PKCβII compounds. The best hypothesis from both methods consists of six features viz. one hydrogen bond donor (D), two hydrogen bond acceptors (A1, A2), two hydrophobic-aromatics (H1, H2) and one ring aromatic (R). A synergistic approach of virtual screening using both ligand and receptor based pharmacophore model was used for the flexible search of ligands from chemical databases. The hits obtained were screened by molecular docking and their binding affinity was predicted using MMPBSA calculations. The first receptor based query of PKCβII and new scaffold of its inhibitors with good estimated activities, favorable binding interactions, and high docking score were identified.
journal_name
Comb Chem High Throughput Screenjournal_title
Combinatorial chemistry & high throughput screeningauthors
Grewal BK,Sobhia MEdoi
10.2174/1386207311301010008subject
Has Abstractpub_date
2014-01-01 00:00:00pages
2-11issue
1eissn
1386-2073issn
1875-5402pii
CCHTS-EPUB-54125journal_volume
17pub_type
杂志文章abstract::The section on patent review will be focused in the areas of interest to the readers of CCHTS. The search was conducted using the following key words: combinatorial chemistry, high throughput screening, drug repurposing, chemical library, high content screening, drug discovery and natural products. All patents highlig...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620711795222473
更新日期:2011-05-01 00:00:00
abstract::Building accurate quantitative structure-activity relationships (QSAR) is important in drug design, environmental modeling, toxicology, and chemical property prediction. QSAR methods can be utilized to solve mainly two types of problems viz., pattern recognition, (or classification) where output is discrete (i.e. clas...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620709788167908
更新日期:2009-05-01 00:00:00
abstract:BACKGROUND:Corona Virus Disease 2019 (COVID-19) pandemic threatens patients, societies and healthcare systems around the world. There is an emergent need to search for possible medications. OBJECTIVE:This article intends to use virtual screening and molecular docking methods to find potential inhibitors that can respo...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207323999200730205447
更新日期:2020-07-30 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
pub_type: 杂志文章
doi:10.2174/1386207317666141024152910
更新日期:2014-01-01 00:00:00
abstract::Drug metabolism can have profound effects on the pharmacological and toxicological profile of therapeutic agents. In the pharmaceutical industry, many in vitro techniques are in place or under development to screen and optimize compounds for favorable metabolic properties in the drug discovery phase. These in vitro te...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/1386207013331101
更新日期:2001-05-01 00:00:00
abstract::The recent success of the human genome project and the continued accomplishment in obtaining DNA sequences for a vast array of organisms is providing an unprecedented wealth of information. Nevertheless, an abundance of the proteome contains hypothetical proteins or proteins of unknown function, where high throughput ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620707782507331
更新日期:2007-09-01 00:00:00
abstract::Among the chemometric tools used in rational drug design, we find artificial neural network methods (ANNs), a statistical learning algorithm similar to the human brain, to be quite powerful. Some ANN applications use biological and molecular data of the training series that are inserted to ensure the machine learning,...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/1386207318666150803141219
更新日期:2015-01-01 00:00:00
abstract::The Nobel Prize in Chemistry 1902 was given to Hermann Emil Fischer "in recognition of the extraordinary services he had rendered by his work on sugar and purine synthesis". This truly great chemist of all time named a group of bicyclic nitrogenous structures as purines, discovered the synthesis of glucose, fructose a...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620703106298617
更新日期:2003-08-01 00:00:00
abstract::Bacteriophage (phage) display has been exploited for the purpose of discovering new cancer specific targeting peptides. However, this approach has resulted in only a small number of tumor targeting peptides useful as in vivo imaging agents. We hypothesize that in vivo screening for tumor uptake of fluorescently tagged...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207311107010009
更新日期:2011-01-01 00:00:00
abstract::For years, the physicochemical properties of drug candidates have been used to predict their in vivo pharmacokinetic behaviors. Several theories and empirical correlations have been established by various researchers with the overall goal of expediting the drug candidate selection process, with greater confidence and ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620709787581693
更新日期:2009-03-01 00:00:00
abstract::Amino acids were immobilised by attaching them via a carbamate linker to Wang resin. These intermediates were converted to 1-(1,3-benzoxazol-2-yl)alkanamines over three steps, followed by coupling with 4-alkyl-6-chloro-1,3,5-triazine-2-amines to furnish the desired N-[1-(1,3-benzoxazol-2-yl)alkyl]-6-alkyl-1,3,5-triazi...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620705774575409
更新日期:2005-11-01 00:00:00
abstract::High Throughput experimentation has been well established as a tool in early stage catalyst development and catalyst and process scale-up today. One of the more challenging areas of catalytic research is polymer catalysis. The main difference with most non-polymer catalytic conversions is the fact that the product is ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620712798868374
更新日期:2012-02-01 00:00:00
abstract::Recent studies have suggested that both constitutive androstane receptor (CAR) and pregnane X-receptor (PXR) are involved in the induction of rat liver microsomal cytochrome P-450 (CYP) 2B and 3A through a mechanism called cross-talk. In this study we intend to determine if a PXR-reporter gene assay could be used for ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207054020822
更新日期:2005-06-01 00:00:00
abstract::Phage display is a biological system which facilitates the cloning and rapid selection of peptides from large combinatorial libraries. In compa-rison to the chemical combinatorial approach, the advantages of phage display lie in its simplicity and replicability. While phage display has many diverse applications, this ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:
更新日期:1999-08-01 00:00:00
abstract::The Emory Chemical Biology Discovery Center (ECBDC) aims to accelerate high throughput biology and translation of biomedical research discoveries into therapeutic targets and future medicines by providing high throughput research platforms to scientific collaborators worldwide. ECBDC research is focused at the interfa...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207317666140109125415
更新日期:2014-03-01 00:00:00
abstract::Trivalent lanthanide ions (Ln(3+)) doped inorganic nanocrystals (NCs) have currently attracted reviving interest and come to the forefront in nanophotonics owing to their potential applications in diverse fields such as luminescent biodetection and bioimaging. As an alternative to conventional biolabels, Ln(3+)-doped ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620712801619177
更新日期:2012-08-01 00:00:00
abstract:BACKGROUND:Thiazolidine compounds are known to show interesting pharmacological activity. In particular, they are used as antiseizure, fungicidal, anti-bacterial, antitubercular, antiinflammatory, antiamoebic, anti-diabetic and local anesthetic agents. Some of these compounds have also shown antiparkinsonism, antioxida...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207321666180124094055
更新日期:2018-01-01 00:00:00
abstract:AIM AND OBJECTIVE:Actinomycetes produce structurally unique secondary metabolites with pharmaceutically essential bioactivities. Salinispora, an obligate marine actinomycete, produces structurally varied and unique secondary metabolites. There is plenty of scope for development of drugs from the novel compounds isolate...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207319666161215154128
更新日期:2017-01-01 00:00:00
abstract::Among the various parasitic diseases, malaria is the deadliest one. Due to the emergence of high drug resistance to the existing drug candidates there is a global need for development of new drug candidates which will be effective against resistant strains of malaria parasite. In silico molecular modeling approaches h...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/1386207318666141229125852
更新日期:2015-01-01 00:00:00
abstract:BACKGROUND:Clinical outcomes after rotator cuff repair associated with diabetes mellitus(DM) are generally favorable, but no study has attempted to establish the influence of DM on outcomes after rotator cuff repair. PURPOSE:To conduct a meta-analysis of clinical studies evaluating patient outcomes between people with...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: meta分析
doi:10.2174/1386207323666201020114034
更新日期:2020-10-20 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
pub_type: 杂志文章
doi:10.2174/1386207317666140113114403
更新日期:2014-01-01 00:00:00
abstract::Unfavorable oral bioavailability is an important reason accounting for the failure of the drug candidates. Considering the lack of in vitro high-throughput screening assay for oral bioavailability, it is critical to develop in silico models for early predictions of oral bioavailability. In this review, we summarize pr...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620711795508368
更新日期:2011-06-01 00:00:00
abstract::Recyclable ZnO nano-rods catalyst as a most efficient and straightforward protocol for one-pot, three-component synthesis of spirooxindole derivatives at room temperature under solvent-free conditions in both reaction media and work-up procedure is described. This method is of great value because of its environmentall...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620712803901144
更新日期:2012-12-01 00:00:00
abstract::Most essential functions are associated with various protein-protein interactions, particularly the cytokine-receptor interaction. Knowledge of the heterogeneous network of cytokine- receptor interactions provides insights into various human physiological functions. However, only a few studies are focused on the compu...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207319666151110122621
更新日期:2016-01-01 00:00:00
abstract::Arylamine N-acetyltransferases (NATs) are a family of enzymes found in eukaryotes and prokaryotes. While the precise endogenous function of NAT remains unknown for most organisms, recent evidence has shown that the expression of human NAT1 is up-regulated in estrogen receptor positive breast cancer. Additionally, NAT ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620711794474051
更新日期:2011-02-01 00:00:00
abstract::Formazan-based colorimetric cytotoxicity assays, such as the MTT assay, are typically used to assess cell viability with only metabolically active cells reducing tetrazolium salts into the formazans, which is then quantified by absorbance. Fluorescence offers several advantages compared to colorimetric assays and woul...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207319666160408150913
更新日期:2016-01-01 00:00:00
abstract::Over the last years microarray technology has become one of the principal platform technologies for the high-throughput analysis of biological systems. Starting with the construction of first DNA microarrays in the 1990s, microarray technology has flourished in the last years and many different new formats have been d...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620706777452429
更新日期:2006-06-01 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
pub_type: 杂志文章
doi:10.2174/138620710791920392
更新日期:2010-09-01 00:00:00
abstract:AIM AND OBJECTIVE:Specific inhibitors of monoamine oxidase (MAO)-B are considered useful therapeutic agents in targeting neurological disorders like Alzheimer's and Parkinson's diseases. Due to the academic challenge of designing new hMAO-B inhibitors and the possibility of discovering compounds with improved propertie...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/1386207320666170227155517
更新日期:2017-01-01 00:00:00
abstract::Fingerprint representations of molecular structure and properties were among the first computational tools for similarity searching and are widely applied to this date, which is in part due to their computational efficiency and ease-of-use. Moreover, despite their simplicity, 2D molecular fingerprints have been surpri...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620710790980487
更新日期:2010-03-01 00:00:00