Search results for "010404 medicinal & biomolecular chemistry"
showing 10 items of 373 documents
Generative Design for Additively Manufactured Textiles in Orthopaedic Applications
2021
AbstractThe aim of this work is to implement a new process for the design and production of orthopaedic devices to realize entirely by Additive Manufacturing (AM). In particular, a generative algorithm for parametric modelling of flexible structures to use in orthopaedic devices has been developed. The developed modelling algorithm has been applied to a case study based on the design and production of a customized elbow orthosis made by Selective Laser Sintering. The results obtained have demonstrated that the developed algorithm overcomes many drawbacks typical of traditional CAD modelling approaches. FEM simulations have been also performed to validate the design of the orthosis. The new …
Graph Rewriting Based Search for Molecular Structures: Definitions, Algorithms, Hardness
2018
We define a graph rewriting system that is easily understandable by humans, but rich enough to allow very general queries to molecule databases. It is based on the substitution of a single node in a node- and edge-labeled graph by an arbitrary graph, explicitly assigning new endpoints to the edges incident to the replaced node. For these graph rewriting systems, we are interested in the subgraph-matching problem. We show that the problem is NP-complete, even on graphs that are stars. As a positive result, we give an algorithm which is polynomial if both rules and query graph have bounded degree and bounded cut size. We demonstrate that molecular graphs of practically relevant molecules in d…
Ziziphora tenuior L. essential oil from Dana Biosphere Reserve (Southern Jordan); chemical characterization and assessment of biological activities
2016
Abstract Ethnopharmacologic relevance Ziziphora tenuior L. (Lamiaceae) is a medicinal plant in Jordan, which is included in various antimicrobial, antiseptic, expectorant and wound healing preparations. It is used for the treatment of cough, stomach ache, dysentery, fever, uterus infection, gut inflammation and painful menstruation. Aim of the study The aim of this study was to assess, for the first time, the chemical composition of the essential oil of Z. tenuior originated from southern Jordan and its antifungal effects against several yeasts. Concomitantly, the mechanisms behind the anti-fungal activity against Candida albicans were also disclosed. Since the Z. tenuior traditional uses a…
Biological activities of polyphenols-enriched propolis from Argentina arid regions
2015
Background: Propolis is a bioactive natural product collected by honeybees (Apis mellifera) fromplant sources. Purpose: This studywas undertaken to determine the effect of propolis extracts from arid region of Argentina, on the activity/expression of pro-inflammatory enzymes, and as potential free radical scavenger, antifungal and anthelmintic agent as well as to get a first insight into the polyphenolic profile of the active fractions.Study design/methods: Two propolis samples were collected in different time from hives located in Tucumán, Argentina. They are representative of the collection time of the raw material for phytotherapeutical purposes. Ethanolic extracts from both propolis wer…
Synthesis and antitumor activities of 1,2,3-triazines and their benzo- and heterofused derivatives
2017
1,2,3-Triazines are a class of biologically active compounds that exhibit a broad spectrum of activities, including antibacterial, antifungal, antiviral, antiproliferative, analgesic and anti-inflammatory properties. This review, which covers the literature from the end of last century to 2016, treats, through a comprehensive, systematic approach, the 1,2,3-triazine and related benzo- and hetero-fused derivatives possessing antitumor activity. Their efficacy, combined with a simple synthesis confers to these molecules a great potential as scaffold for the development of antitumor compounds.
Guava: phytochemical composition of a potential source of antioxidants for cosmetic and/or dermatological applications
2017
Made available in DSpace on 2018-11-28T14:21:45Z (GMT). No. of bitstreams: 0 Previous issue date: 2017-01-01. Added 1 bitstream(s) on 2019-10-09T18:26:25Z : No. of bitstreams: 1 S1984-82502017000200612.pdf: 803011 bytes, checksum: 199524e8d40cccb25490594ec61b3ed8 (MD5) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) PADC-FCF-UNESP Fundação para o Desenvolvimento da UNESP (FUNDUNESP) Guava (Psidium guajava L.) is a native fruit of the American tropics with commercial applications for its taste, flavor and aroma. Numerous pharmacological uses have been described for it, such as the antiseptic effect of it…
Clearing Amyloid-β through PPARγ/ApoE Activation by Genistein is a Treatment of Experimental Alzheimer’s Disease
2016
Amyloid-b (Ab) clearance from brain, which is decreased in Alzheimer's disease, is facilitated by apolipoprotein E (ApoE). ApoE is upregulated by activation of the retinoid X receptor moiety of the RXR/PPAR dimeric receptor. As we have previously demonstrated, estrogenic compounds, such as genistein, have antioxidant activity, which can be evidenced by increased expression of manganese superoxide dismutase (MnSOD). Furthermore, genistein is a non-toxic, well-tested, and inexpensive drug that activates PPARg receptor. We isolated and cultured cortical astrocytes from dissected cerebral cortices of neonatal mice (C57BL/6 J). Preincubation with genistein (5 mM) for 24 hours, prior to the addit…
Dry selection and wet evaluation for the rational discovery of new anthelmintics
2017
Helminths infections remain a major problem in medical and public health. In this report, atom-based 2D bilinear indices, a TOMOCOMD-CARDD (QuBiLs-MAS module) molecular descriptor family and linear discriminant analysis (LDA) were used to find models that differentiate among anthelmintic and non-anthelmintic compounds. Two classification models obtained by using non-stochastic and stochastic 2D bilinear indices, classified correctly 86.64% and 84.66%, respectively, in the training set. Equation 1(2) correctly classified 141(135) out of 165 [85.45%(81.82%)] compounds in external validation set. Another LDA models were performed in order to get the most likely mechanism of action of anthelmin…
Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization
2016
Receiver operating characteristics (ROC) curve with the calculation of area under curve (AUC) is a useful tool to evaluate the performance of biomedical and chemoinformatics data. For example, in virtual drug screening ROC curves are very often used to visualize the efficiency of the used application to separate active ligands from inactive molecules. Unfortunately, most of the available tools for ROC analysis are implemented into commercially available software packages, or are plugins in statistical software, which are not always the easiest to use. Here, we present Rocker, a simple ROC curve visualization tool that can be used for the generation of publication quality images. Rocker also…