The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
Codon usage preference and the highly expressed genes have strong correlations occur in many organisms. Codon usage preference of viruses may evolve much similar with its infected host to increase the fitness. In this study we investigated differences in codon usage preferences among influenza A H1N1 viruses which infected avian, swine and human, and may cause major pandemic around world. The relative...
Heat shock protein 90 (HSP90) and human epidermal growth factor receptor 2 protein (HER2) are involved in several signal pathways for cancer cell proliferation. We focused on these two hallmarkers to design the dual-targeted inhibitors for cancer therapy. The comparative molecular field analysis (CoMFA) and pharmacophore analysis were employed for generating the predictive models. According the leave-one...
In this investigation, the CoMFA and CoMSIA in the three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were implemented to search for the pharmacophore features in each target receptor. QSAR pharmacophores hypothesis models were made from a series of ligands by their activity values. Besides, we made use of the docking strategy between the structures of each PPARs subtype...
In March and April 2009, an outbreak of H1N1 influenza in Mexico led to hundreds of confirmed cases and a number of deaths. The worldwide spread of H1N1 had attracted everyone's attention and arisen an overwhelm fear. Up to now, there is still an urgent need in the solution for ending this light. In this study, a QSAR model of neuraminidase (NA) type 1 (N1) provides an access. The pharmacophore map...
XRCC4-DNA ligase IV complex is critical in nonhomologous end-joining DNA repair system. Inhibition of its formation is potential in cancer cell killing, while no related study was reported. Herein, the structure-based drug design was used to develop potent compounds in this study. Firstly, the Traditional Chinese Medicine database was employed to dock into the binding site of XRCC4; then the top 10...
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...
HER2 over-expression associates with many cancer symptoms, and the HER2 protein kinase was regarded as the target for cancer treatment. To develop the novel potent leads, homology modeling and structure-based design were employed to this research. Three clinical trail drugs and traditional Chinese medicine (TCM) database were employed to perform the docking. The top 7 compounds from database with...
This is the first time that we reported about dual target inhibitors of KU86 and XRCC4. XRCC4 was well known as the downstream of KU86-DNA complex. They both play an important role in the DNA double-strain breaks (DSBs) repair system subpathway, non-homologous end joining (NHEJ).In this study, The protocol of docking analysis was applied to find the specific compounds, which had highest affinities...
In this study, a QSAR model of neuraminidase (NA) type 1 (Nl) was elevated. This map contained two hydrogen bond acceptor features, one hydrogen bond donor features, and one positive ionizable feature. In the second step, we created the interaction maps in the active sites on the neuraminidase type2, and type7 (N2 and N7) protein structures. The structure-based pharmacophore map was showed the features...
XRCC4 was well known as the downstream of KU86-DNA complex. They both play an important role in the DNA double-strain breaks (DSBs) repair system subpathway, nonhomologous end joining (NHEJ). In this study, The protocol of docking analysis was applied to find the specific compounds, which had highest affinities to KU86 from our TCM database. The docking results were analyzed to point out potent compounds...
Microsomal prostablandin E synthase-1 (mPGES-1) has been recently investigated to be a novel and promising target for inflammation-related diseases. The quantitative structure-activity relationship (QSAR) study was used to explore the critical pharmacophore features of mPGES-1 by using a set of 35 azaphenanthrenone derivatives. Twenty four selected pharmacophore models derived from 240 hypotheses...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.