Search results for "Biological target"
showing 10 items of 20 documents
IKK-β inhibitors: An analysis of drug–receptor interaction by using Molecular Docking and Pharmacophore 3D-QSAR approaches
2010
Abstract The IKK kinases family represents a thrilling area of research because of its importance in regulating the activity of NF-kB transcription factors. The discovery of the central role played by IKK-β in the activation of transcription in response to apoptotic or inflammatory stimuli allowed to considerate its modulation as a promising tool for the treatment of chronic inflammation and cancer. To date, several IKK-β inhibitors have been discovered and tested. In this work, an analysis of the interactions between different classes of inhibitors and their biological target was performed, through the application of Molecular Docking and Pharmacophore/3D-QSAR approaches to a set of 141 in…
Active contour algorithm with discriminant analysis for delineating tumors in positron emission tomography.
2019
Abstract In the context of cancer delineation using positron emission tomography datasets, we present an innovative approach which purpose is to tackle the real-time, three-dimensional segmentation task in a full, or at least nearly full automatized way. The approach comprises a preliminary initialization phase where the user highlights a region of interest around the cancer on just one slice of the tomographic dataset. The algorithm takes care of identifying an optimal and user-independent region of interest around the anomalous tissue and located on the slice containing the highest standardized uptake value so to start the successive segmentation task. The three-dimensional volume is then…
Virtual lock-and-key approach: The in silico revival of Fischer model by means of molecular descriptors
2010
Abstract In the last years the application of computational methodologies in the medicinal chemistry fields has found an amazing development. All the efforts were focused on the searching of new leads featuring a close affinity on a specific biological target. Thus, different molecular modeling approaches in simulation of molecular behavior for a specific biological target were employed. In spite of the increasing reliability of computational methodologies, not always the designed lead, once synthesized and screened, are suitable for the chosen biological target. To give another chance to these compounds, this work tries to resume the old concept of Fischer lock-and-key model. The same can …
An enhanced random walk algorithm for delineation of head and neck cancers in PET studies
2017
An algorithm for delineating complex head and neck cancers in positron emission tomography (PET) images is presented in this article. An enhanced random walk (RW) algorithm with automatic seed detection is proposed and used to make the segmentation process feasible in the event of inhomogeneous lesions with bifurcations. In addition, an adaptive probability threshold and a k-means based clustering technique have been integrated in the proposed enhanced RW algorithm. The new threshold is capable of following the intensity changes between adjacent slices along the whole cancer volume, leading to an operator-independent algorithm. Validation experiments were first conducted on phantom studies:…
DRUDIT: Web-based DRUgs DIscovery Tools to design small molecules as modulators of biological targets
2019
Abstract Motivation New in silico tools to predict biological affinities for input structures are presented. The tools are implemented in the DRUDIT (DRUgs DIscovery Tools) web service. The DRUDIT biological finder module is based on molecular descriptors that are calculated by the MOLDESTO (MOLecular DEScriptors TOol) software module developed by the same authors, which is able to calculate more than one thousand molecular descriptors. At this stage, DRUDIT includes 250 biological targets, but new external targets can be added. This feature extends the application scope of DRUDIT to several fields. Moreover, two more functions are implemented: the multi- and on/off-target tasks. These tool…
Characterization of Hydrophilic Gold(I) N-Heterocyclic Carbene (NHC) Complexes as Potent TrxR Inhibitors Using Biochemical and Mass Spectrometric App…
2017
We report here on the synthesis of a series of mono-and dinuclear gold(I) complexes exhibiting sulfonated bis(NHC) ligands and novel hydroxylated mono(NHC) Au(I) compounds, which were also examined for their 'biological activities. Initial cell viability assays show strong antiproliferative activities of the hydroxylated mono(NHC) gold compounds (8 > 9 > 10) against 2008 human ovarian cancer cells even after 1 h incubation. In order to gain insight into the mechanism of biological action of the gold compounds, their effect on the pivotal cellular target seleno-enzyme thioredoxin reductase (TrxR), involved in the maintenance of intracellular redox balance, was investigated in depth. Th…
Chemical Proteomics-Guided Identification of a Novel Biological Target of the Bioactive Neolignan Magnolol
2019
Understanding the recognition process between bioactive natural products and their specific cellular receptors is of key importance in the drug discovery process. In this outline, some potential targets of Magnolol, a natural bioactive compound, have been identified by proteomic approaches. Among them, Importin-β1 has been considered as the most relevant one. A direct binding between Magnolol and this nuclear chaperone has been confirmed by DARTS and molecular docking, while its influence on Importin-β1 translocation has been evaluated by in vitro assays.
A fully automatic method for biological target volume segmentation of brain metastases
2016
Leksell Gamma Knife is a mini-invasive technique to obtain a complete destruction of cerebral lesions delivering a single high dose radiation beam. Positron Emission Tomography (PET) imaging is increasingly utilized for radiation treatment planning. Nevertheless, lesion volume delineation in PET datasets is challenging because of the low spatial resolution and high noise level of PET images. Nowadays, the biological target volume (BTV) is manually contoured on PET studies. This procedure is time expensive and operator-dependent. In this article, a fully automatic algorithm for the BTV delineation based on random walks (RW) on graphs is proposed. The results are compared with the outcomes of…
An automatic method for metabolic evaluation of gamma knife treatments
2015
Lesion volume delineation of Positron Emission Tomography images is challenging because of the low spatial resolution and high noise level. Aim of this work is the development of an operator independent segmentation method of metabolic images. For this purpose, an algorithm for the biological tumor volume delineation based on random walks on graphs has been used. Twenty-four cerebral tumors are segmented to evaluate the functional follow-up after Gamma Knife radiotherapy treatment. Experimental results show that the segmentation algorithm is accurate and has real-time performance. In addition, it can reflect metabolic changes useful to evaluate radiotherapy response in treated patients.