Browsing by Subject "drug screening"
Now showing items 1-17 of 17
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Application of topoisomerase assays in the evaluation of natural products as antitumor agents
(1999)Initially, DNA topoisomerase (topo) inhibitors found clinical applications as antibiotics and cancer chemotherapeutic agents. Recently, we demonstrated that plant flavonoids that inhibit mammalian topo I or topo II might ...
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Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
(2008)A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...
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Discovery of anti-cancer activity for benzo[1,2,4]triazin-7-ones: Very strong correlation to pleurotin and thioredoxin reductase inhibition
(2016)The thioredoxin (Trx)–thioredoxin reductase (TrxR) system plays a key role in maintaining the cellular redox balance with Trx being over-expressed in a number of cancers. Inhibition of TrxR is an important strategy for ...
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Drosophila melanogaster: A first step and a stepping-stone to anti-infectives
(2013)Following an expansion in the antibiotic drug discovery in the previous century, we now face a bottleneck in the production of new anti-infective drugs. Traditionally, chemical libraries are screened either using in vitro ...
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Evaluation of estrogenic activity of plant extracts for the potential treatment of menopausal symptoms
(2001)Eight botanical preparations that are commonly used for the treatment of menopausal symptoms were tested for estrogenic activity. Methanol extracts of red clover (Trifolium pratense L.), chasteberry (Vitex agnus-castus ...
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Identification of a potent activator of Akt phosphorylation from a novel series of phenolic, picolinic, pyridino, and hydroxamic zinc(II) complexes
(2011)The discovery of small-molecule modulators of signaling pathways is currently a particularly active area of research. We aimed at developing unprecedented metal-based activators of Akt signaling which can potentially find ...
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Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
(2007)This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity ...
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Induction of caspase-independent programmed cell death by vitamin E natural homologs and synthetic derivatives.
(2009)Current observations in the literature suggest that vitamin E may be a suitable candidate for cancer chemotherapy. To investigate this further, we examined the ability of the vitamin E natural homologs [alpha-, beta-, ...
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Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
(2011)In this work we have developed an in silico model to predict the inhibition of β-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic ...
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A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones
(2006)A linear quantitative structure activity relationship model is obtained using Multiple Linear Regression (MLR) analysis as applied to a series of 49 dipeptidyl aspartyl fluoromethylketone derivatives with inhibitory activity ...
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Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
(2007)This paper presents the results of an optimization study on biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists, which was accomplished by using quantitative-structure activity relationships (QSARs), ...
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Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
(2009)A linear Quantitative Structure-Activity Relationship (QSAR) is developed in this work for modeling and predicting HDAC inhibition by 5-pyridin-2-yl- thiophene-2-hydroxamic acids. In particular, a five-variable model is ...
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Role of vascular normalization in benefit from metronomic chemotherapy
(2017)Metronomic dosing of chemotherapy - defined as frequent administration at lower doses - has been shown to be more efficacious than maximum tolerated dose treatment in preclinical studies, and is currently being tested in ...
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Selection of cancer chemopreventive agents based on inhibition of topoisomerase II activity
(2000)The present study was undertaken to determine if in vitro inhibition of one or both of the two most dominant mammalian DNA topoisomerases (topos) is common among chemopreventive agents. To determine if an agent was a topo ...
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Sonic-hedgehog pathway inhibition normalizes desmoplastic tumor microenvironment to improve chemo- and nanotherapy
(2017)Targeting the rich extracellular matrix of desmoplastic tumors has been successfully shown to normalize collagen and hyaluronan levels and re-engineer intratumoral mechanical forces, improving tumor perfusion and chemotherapy. ...
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Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines
(2014)Glycogen phosphorylase (GP) is a validated target for the development of new type 2 diabetes treatments. Exploiting the Zinc docking database, we report the in silico screening of 1888 N-acyl-β-d-glucopyranosylamines ...
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Synthesis, structural characterization and in vitro inhibitory studies against human breast cancer of the bis-(2,6-di-tert-butylphenol)tin(iv) dichloride and its complexes
(2012)Four new organotin(iv) complexes of bis-(2,6-di-tert-butylphenol)tin(iv) dichloride [(tert-Bu-)2(HO-Ph)]2SnCl2 (1) with the heterocyclic thioamides 2-mercapto-pyrimidine (PMTH), 2-mercapto-4-methyl- pyrimidine (MPMTH), ...