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The present work provides a new approach to evolve ligand structures which represent possible drug to be docked to the active site of the target protein. The structure is represented as a tree where each non-empty node represents a functional group. It is assumed that the active site configuration of the target protein is known with position of the essential residues. In this paper the interaction...
Traditionally, most researches in development of new drug target focus on relationship between a target protein and a related compound by experimental or computational approaches. In addition to the translational level, it is useful tool control disease at the transcriptional level, if we identify transcription factors that regulate expression of target proteins. We introduce new methodology that...
It is well established that oxidative stress (OS) plays a major role in male infertility. OS occurs when the production of potentially destructive reactive oxygen species (ROS) exceeds the body's own natural antioxidant defenses, resulting in cellular damage. Antioxidant and trace element supplementation to infertile men has shown considerable improvement in sperm parameters; however, the issue of...
Identifying possible viral-host protein-protein interactions is an important and useful approach in developing new drugs targeting those interactions. In this article, a recently published dataset containing records of interactions between a set of HIV-1 proteins and a set of human proteins has been analyzed using association rule mining. The main objective is to identify a set of association rules...
Despite intense investment growth and technology development, there is an observed bottleneck in drug discovery and development over the past decade. NIH started the Molecular Libraries Initiative (MLI) in 2004 to enlarge the pool for potential drug targets, especially from the “undruggable” part of human genome, and potential drug candidates from much broader types of drug-like small molecules. In...
Curcumin, the most active constituent of turmeric, is currently one of the major anticance new drugs and has been reported to enhance Heme Oxygenase-1(HO-1) in human brain when oxidative stress occur. Keeping the balance of HO-1 and HO-2 plays an important role in the brain. However, few researches study the effects of curcumin on the two isoenzymes of HO. Here we investigated the effects of curcumin...
We verify whether P-glycoprotein (P-gp) could induce cell resistance to apoptosis by inhibiting caspase-8 and caspase-3. Human KB cells, either drug-sensitive or with multidrug resistance (MDR) phenotype caused by Over- expression of P-gp (KBv200 cells), were treated with anti-Fas (CH-11) to induce apoptosis. Cytotoxicity was detected by MTT assay. Symptoms of cell death were assessed by morphological...
Oxidative stress has contributed a lot towards neurodegenerative diseases such as the Alzheimer's and Parkinson's diseases. One of the main factors of oxidative stress is reactive oxygen species (ROS). This research aimed to determine both the possible neurotoxic and neuroprotective effects of herbal extracts (designated as NHA56). This tablet-form medicine was claimed to be effective against muscle...
SET and MYND domain-containing protein 3 (SMYD3) is a novel histone methyltransferase involved in human carcinogenesis. To establish the transgenic cell model of SMYD3 for the further studies on the characteristics and functions of SMYD3, in the present study, the human SMYD3 gene was subcloned into pIRES2-EGFP eukaryotic expressing vector. The recombinant plasmid was transfected into NIH3T3 cells...
Nowadays, the concept of personalized therapy gains momentum. Pharmacogenomics, which represents a first answer to these needs, has the drawback of neglecting some variations of therapy response due to non-genetic factors. The aim of this paper is to investigate the feasibility of a non-genetic approach to personalized therapy, via the point-of-care drug monitoring in biological fluids with electrochemical...
This paper addresses mutational events that give rise to differing response to drugs focusing on Rac1, a protein that has been recognized as a target for drug design for cardiovascular disease due its regulatory role of angiogenesis. Rac1 has been considered with reference to Single Nucleotide Polymorphism (SNP), which has become of great value for personalized medicine. We have considered four variation...
Cisplatin is one of the most widely used cancer chemotherapeutic agents and is utilised to treat testicular and ovarian carcinomas as well as certain sarcomas and lymphomas. However, despite its clinical success, cisplatin treatment is still associated with a number of dose-limiting toxic side effects. The purpose of this study was to clarify the molecular events that are important in the anti-tumour...
Experimental methods such as high-throughput screening have widely used for discovery of the new drug targets. We employed an idea that disease-related proteins tend to be work as an important factor for architecture of the disease network in this study. To determine new drug target proteins, we proposed a new methodology that analyzes the human disease network by using informational technology. We...
G-protein-coupled receptors (GPCRs) share a characteristic core composed of seven-transmembrane ??-helices represent by far the largest family of cell-surface molecules involved in signal transmission, accounting for ??2% of the total genes encoded by the human genome. At present, most data types supplied by databases of GPCRs and relative proteins are mainly protein structure data, ligand binding...
AMP-activated protein kinase (AMPK) is a metabolite- sensed protein kinase in various eukaryotes. The activated AMPK regulates important proteins which cause diabetes, obesity, metabolic aberrant, and also breast cancer. In this study, the yeast AMPK structure was used as a template to model the human AMPK structure. By homology modeling, the reliable AMPK structure was built, and the active binding...
To predict the three dimensional structure of proteins, many computational methods sample the conformational space, generating a large number of candidate structures. Subsequently, such methods rank the generated structures using a variety of model quality assessment programs in order to obtain a small set of structures that are most likely to resemble the unknown experimentally determined structure...
Idiosyncratic drug hepatotoxicity is a hepatotoxicity subset that occurs in a very small fraction of human patients, is poorly predicted by standard preclinical models and in clinical trials, and frequently leads to postapproval drug failure. Animal models utilizing bacterial LPS co-administration to induce an inflammatory background and hepatocyte cell culture models utilizing cytokine mix cotreatment...
Hepatitis B virus (HBV) infected people are at high risk of death from cirrhosis of the liver and liver cancer. To overcome the drug-resistant challenge of current anti-HBV compounds, substances blocking host support proteins in HBV infection are becoming increasingly important. Comprehensive HBV-human interactome map, which describe gene-level interactions of HBV proteins with human proteins, may...
The effects of three structurally related flavonols (kaempferol, quercetin, myricetin) on anti-proliferation and cell cycle arrest in human oesophageal adenocarcinoma OE33 cells were determined and compared by MTT assay and flow cytometry analysis. The results showed that three flavonols not only inhibited proliferation but also induced G2/M arrest in OE33 cells. Moreover, G2/M arrest-inducing activity...
Myocardin-related transcription factors A (MRTF-A) is a myocardin-related transcription factor that has been found strongly activated CarG box - containing genes through its direct binding to serum response factor (SRF). In the present study, the MRTF-A expression vector was constructed. The MTT assay showed that transfection of MRTF-A could significantly decrease the anti-tumor effect of tamoxifen...
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