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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...
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...
Heat shock protein 90 (HSP90) regulates the correct folding of nascent protein in tumor cells. Through the ATPase domain of HSP90, inhibition of its activity is a manipulation for anticancer treatment. Two series of anticancer compounds, flavonoids and YC-1 derivatives, were employed in this study. The reference ligand in the docking simulation showed the significant RMSD of 0.87 with respect to the...
Various potent anti-cancer compounds, defined as group A, B, D, and YC-1 derivatives, were recruited for the simulation trails of selective inhibition to human cyclooxygenase-2 (COX-2). From our modeling, Leu530 and Ile522 would lead to the COX-1 binding site with a tunnel-like configuration. Compounds of group B would be suitable in the lobby of COX-1. In contract, the larger compounds, group A,...
A quick (<30min.), label-free detection of disease-related C-reactive proteins (CRP) is achieved using a 200mum MEMS microcantilever housed in a 7times7mm2 reaction chamber. The deflection of the cantilever due to specific CRP/anti-CRP binding is detected using a position-sensitive photodiode and the converted bio-signal is transmitted by a wireless ASK transceiver IC fabricated in a 0.18mum CMOS...
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