Search results for " EVALUATION"
showing 10 items of 1458 documents
Inhibitors of inducible NO synthase expression: total synthesis of (S)-curvularin and its ring homologues.
2008
(S)-Curvularin and its 13-, 14-, and 16-membered lactone homologues were synthesized through a uniform strategy in which a Kochi oxidative decarboxylation and ring-closing metathesis reactions constitute the key processes. In the evaluation of the anti-inflammatory effects of the synthesized compounds in assays using cells stably transfected with a human iNOS promoter-luciferase reporter gene construct, the 14- and 16-membered homologues showed a slightly higher inhibitory effect towards iNOS promoter activity than curvularin itself. However, the larger ring homologues also exhibited higher cytotoxicity, manifest in downregulated eNOS promoter activity. In contrast, the di-O-acetyl and 4-ch…
Molecular topology as novel strategy for discovery of drugs with aβ lowering and anti-aggregation dual activities for Alzheimer's disease.
2014
Background and Purpose: In this study, we demonstrate the use of Molecular topology (MT) in an Alzheimer's disease (AD) drug discovery program. MT uses and expands upon the principles governing the molecular connectivity theory of numerically characterizing molecular structures, in the present case, active anti-AD drugs/agents, using topological descriptors to build models. Topological characterization has been shown to embody sufficient molecular information to provide strong correlation to therapeutic efficacy. Experimental Approach: We used MT to include multiple bioactive properties that allows for the identification of multifunctional single agent compounds, in this case, the dual func…
Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichag…
2012
Chagas disease chemotherapy, currently based on only two drugs, nifurtimox and benznidazole, is far from satisfactory and therefore the development of new antichagasic compounds remains an important goal. On the basis of antichagasic properties previously described for some 1,2-disubstituted 5-nitroindazolin-3- ones (21, 33) and in order to initiate the optimization of activity of this kind of compounds, we have prepared a series of related analogs (22-32, 34-38, 58 and 59) and tested in vitro these products against epimastigote forms of Trypanosoma cruzi. 2-Benzyl-1-propyl (22), 2-benzyl-1-isopropyl (23) and 2-benzyl-1-butyl (24) derivatives have shown high trypanocidal activity and low un…
Targeting the Class A Carbapenemase GES-5 via Virtual Screening
2020
The worldwide spread of &beta
Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental as…
2005
In order to explore the ability of non-stochastic quadratic indices to encode chemical information in antimalarials, four quantitative models for the discrimination of compounds having this property were generated and statistically compared. Accuracies of 90.2% and 83.3% for the training and test sets, respectively, were observed for the best of all the models, which included non-stochastic quadratic fingerprints weighted with Pauling electronegativities. With a comparative purpose and as a second validation experiment, an exercise of virtual screening of 65 already-reported antimalarials was carried out. Finally, 17 new compounds were classified as either active/inactive ones and experimen…
Efficient virtual screening using multiple protein conformations described as negative images of the ligand-binding site.
2010
The protein structure-based virtual screening is typically accomplished using a molecular docking procedure. However, docking is a fairly slow process that is limited by the available scoring functions that cannot reliably distinguish between active and inactive ligands. In contrast, the ligand-based screening methods that are based on shape similarity identify the active ligands with high accuracy. Here, we show that the usage of negative images of the ligand-binding site, together with shape comparison tools, which are typically used in ligand-based virtual screening, improve the discrimination of active molecules from inactives. In contrast to ligand-based shape comparison, the negative …
Quality of life after upper third molar removal: a prospective longitudinal study
2017
Background Third molar extraction is a very common procedure in Dentistry. The aim of this study was to evaluate the quality of life (QoL) and satisfaction of patients undergoing extraction of an upper third molar under local anesthesia. A second objective was to describe the evolution of self-reported pain measured in a visual analogue scale (VAS) in the 7 days after surgery and its relationship with pre- and intraoperative factors. Material and Methods A prospective longitudinal cohort study was made. Fifty-five patients received a questionnaire assessing social and working isolation, eating and speaking ability, diet modifications, sleep impairment, physical appearance, discomfort at sut…
Comparative evaluation of shear bond strength of three flowable compomers on enamel of primary teeth: An in-vitro study
2015
Background: The aim of the present study was to determine Shear bond strength (SBS) of different flowable compomers on the enamel surface of primary teeth. The null hypothesis to be tested was that none of the flowable compomer would differ significantly from the other two with respect to SBS. As a result, the tested materials that have the easiest application on child patient is preferred. Material and Methods: Sixty newly extracted non carious primary molars were selected. The buccal surface was cleaned and polished to obtain a flat enamel surface. The specimens were randomly divided into three groups of 20 teeth each, based on the flowable compomers applied, as follows: group I: Dyract F…
A comparative evaluation between cheiloscopic patterns and the permanent molar relationships to predict the future malocclusions
2019
Background To assess the correlation between different cheiloscopic patterns with the permanent molar relationships. Material and methods 300 children who are 14-16 years old with completely erupted 2nd permanent molars upto occlusal table were recruited and the pattern of molar terminal plane was recorded in the proforma. Lip prints of these subjects were recorded with lipstick-cellophane method and middle 10mm of lower lip was analysed for the lip print pattern as suggested by Sivapathasundharam et al. The pattern were classified based on Tsuchihashi and Suzuki classification. Results Type II (branched) pattern was the most predominant cheiloscopic pattern. The predominant patterns which …
Measurement uncertainty impact on simplified load flow analysis in MV smart grids
2018
This work is focused on the measurement uncertainty impact on load flow analysis in medium voltage (MV) distribution networks. In more detail, the paper presents the uncertainty evaluation of a simplified load flow algorithm, which is based on the load power measurements at each secondary substation and one voltage measurement at the slack bus (i.e. the voltage at the MV bus bars of the primary substation). To reduce the costs of the monitoring system, the load flow algorithm makes use of LV load power measurements for all the substations except those of MV users, where MV transducers are usually already installed. The uncertainties on the algorithm input quantities (load powers and slack b…