The interplay between QSAR/QSPR studies and partial order ranking and formal concept analyses.

Abstract:

:The often observed scarcity of physical-chemical and well as toxicological data hampers the assessment of potentially hazardous chemicals released to the environment. In such cases Quantitative Structure-Activity Relationships/Quantitative Structure-Property Relationships (QSAR/QSPR) constitute an obvious alternative for rapidly, effectively and inexpensively generatng missing experimental values. However, typically further treatment of the data appears necessary, e.g., to elucidate the possible relations between the single compounds as well as implications and associations between the various parameters used for the combined characterization of the compounds under investigation. In the present paper the application of QSAR/QSPR in combination with Partial Order Ranking (POR) methodologies will be reviewed and new aspects using Formal Concept Analysis (FCA) will be introduced. Where POR constitutes an attractive method for, e.g., prioritizing a series of chemical substances based on a simultaneous inclusion of a range of parameters, FCA gives important information on the implications associations between the parameters. The combined approach thus constitutes an attractive method to a preliminary assessment of the impact on environmental and human health by primary pollutants or possibly by a primary pollutant well as a possible suite of transformation subsequent products that may be both persistent in and bioaccumulating and toxic. The present review focus on the environmental - and human health impact by residuals of the rocket fuel 1,1-dimethylhydrazine (heptyl) and its transformation products as an illustrative example.

journal_name

Int J Mol Sci

authors

Carlsen L

doi

10.3390/ijms10041628

subject

Has Abstract

pub_date

2009-04-17 00:00:00

pages

1628-57

issue

4

issn

1422-0067

journal_volume

10

pub_type

杂志文章,评审
  • Design, Synthesis, and In Vitro/In Vivo Anti-Cancer Activities of Novel (20S)-10,11-Methylenedioxy-Camptothecin Heterocyclic Derivatives.

    abstract::A novel camptothecin analogue, (20S)-10,11-methylenedioxy-camptothecin (FL118), has been proven to show significant antitumor efficacy for a wide variety of solid tumors. However, the further development of FL118 is severely hindered due to its extremely poor water solubility and adverse side effects. Here, two series...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21228495

    authors: Dai X,Wu G,Zhang Y,Zhang X,Yin R,Qi X,Li J,Jiang T

    更新日期:2020-11-11 00:00:00

  • Silicon-Doped Titanium Dioxide Nanotubes Promoted Bone Formation on Titanium Implants.

    abstract::While titanium (Ti) implants have been extensively used in orthopaedic and dental applications, the intrinsic bioinertness of untreated Ti surface usually results in insufficient osseointegration irrespective of the excellent biocompatibility and mechanical properties of it. In this study, we prepared surface modified...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms17030292

    authors: Zhao X,Wang T,Qian S,Liu X,Sun J,Li B

    更新日期:2016-02-26 00:00:00

  • Deciphering the Role of B Cells in Multiple Sclerosis-Towards Specific Targeting of Pathogenic Function.

    abstract::B cells, plasma cells and antibodies may play a key role in the pathogenesis of multiple sclerosis (MS). This notion is supported by various immunological changes observed in MS patients, such as activation and pro-inflammatory differentiation of peripheral blood B cells, the persistence of clonally expanded plasma ce...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,评审

    doi:10.3390/ijms18102048

    authors: Lehmann-Horn K,Kinzel S,Weber MS

    更新日期:2017-09-23 00:00:00

  • Relevance of Electrostatic Charges in Compactness, Aggregation, and Phase Separation of Intrinsically Disordered Proteins.

    abstract::The abundance of intrinsic disorder in the protein realm and its role in a variety of physiological and pathological cellular events have strengthened the interest of the scientific community in understanding the structural and dynamical properties of intrinsically disordered proteins (IDPs) and regions (IDRs). Attemp...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,评审

    doi:10.3390/ijms21176208

    authors: Bianchi G,Longhi S,Grandori R,Brocca S

    更新日期:2020-08-27 00:00:00

  • Characterization of miR-206 Promoter and Its Association with Birthweight in Chicken.

    abstract::miRNAs have been widely investigated in terms of cell proliferation and differentiation. However, little is known about their effects on bird growth. Here we characterized the promoter of miR-206 in chicken and found that the preferable promoter was located in 1200 bp upstream of pri-miR-206. In this region, many key ...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms17040559

    authors: Jia X,Lin H,Abdalla BA,Nie Q

    更新日期:2016-04-14 00:00:00

  • Targeting the Epidermal Growth Factor Receptor in Addition to Chemotherapy in Patients with Advanced Pancreatic Cancer: A Systematic Review and Meta-Analysis.

    abstract::Overexpression of epidermal growth factor receptors (EGFR) occurs in >90% of pancreatic ductal adenocarcinomas (PDACs) and is associated with a poorer prognosis. A systematic review of electronic databases identified studies exploring the addition of EGFR-targeted treatment to chemotherapy in patients with locally adv...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,meta分析,评审

    doi:10.3390/ijms18050909

    authors: Chiramel J,Backen AC,Pihlak R,Lamarca A,Frizziero M,Tariq NU,Hubner RA,Valle JW,Amir E,McNamara MG

    更新日期:2017-04-26 00:00:00

  • cGMP Signaling in the Cardiovascular System-The Role of Compartmentation and Its Live Cell Imaging.

    abstract::The ubiquitous second messenger 3',5'-cyclic guanosine monophosphate (cGMP) regulates multiple physiologic processes in the cardiovascular system. Its intracellular effects are mediated by stringently controlled subcellular microdomains. In this review, we will illustrate the current techniques available for real-time...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,评审

    doi:10.3390/ijms19030801

    authors: Bork NI,Nikolaev VO

    更新日期:2018-03-10 00:00:00

  • Deep Eutectic Solvents (DESs) for the Isolation of Willow Lignin (Salix matsudana cv. Zhuliu).

    abstract::Deep eutectic solvents (DESs) are a potentially high-value lignin extraction methodology. DESs prepared from choline chloride (ChCl) and three hydrogen-bond donors (HBD)-lactic acid (Lac), glycerol, and urea-were evaluated for isolation of willow (Salix matsudana cv. Zhuliu) lignin. DESs types, mole ratio of ChCl to H...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms18112266

    authors: Li T,Lyu G,Liu Y,Lou R,Lucia LA,Yang G,Chen J,Saeed HAM

    更新日期:2017-10-28 00:00:00

  • MiRNA-Target Interaction Reveals Cell-Specific Post-Transcriptional Regulation in Mammalian Cell Lines.

    abstract::MicroRNAs are 18-22 nucleotides long, non-coding RNAs that bind transcripts with complementary sequences leading to either mRNA degradation or translational suppression. However, the inherent differences in preferred mode of miRNA regulation among cells of different origin have not been examined. In our previous trans...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms17010072

    authors: Kulkarni V,Naqvi AR,Uttamani JR,Nares S

    更新日期:2016-01-08 00:00:00

  • Multitasking Rab Proteins in Autophagy and Membrane Trafficking: A Focus on Rab33b.

    abstract::Autophagy (particularly macroautophagy) is a bulk degradation process used by eukaryotic cells in order to maintain adequate energy levels and cellular homeostasis through the delivery of long-lived proteins and organelles to the lysosome, resulting in their degradation. It is becoming increasingly clear that many of ...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,评审

    doi:10.3390/ijms20163916

    authors: Morgan NE,Cutrona MB,Simpson JC

    更新日期:2019-08-12 00:00:00

  • Effect of Gelation Temperature on the Molecular Structure and Physicochemical Properties of the Curdlan Matrix: Spectroscopic and Microscopic Analyses.

    abstract::In order to determine the effect of different gelation temperatures (80 °C and 90 °C) on the structural arrangements in 1,3-β-d-glucan (curdlan) matrices, spectroscopic and microscopic approaches were chosen. Attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) and Raman spectroscopy are wel...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21176154

    authors: Gieroba B,Sroka-Bartnicka A,Kazimierczak P,Kalisz G,Pieta IS,Nowakowski R,Pisarek M,Przekora A

    更新日期:2020-08-26 00:00:00

  • Serum Matrix Metalloproteinases and Left Atrial Remodeling-The Hoorn Study.

    abstract::Extracellular matrix protein turnover may play an important role in left atrial (LA) remodelling. The aim is to investigate the associations between matrix metalloproteinase (MMPs), tissue inhibitor of metalloproteinase (TIMP-1) and LA volume index (LAVI) and if these associations are independent of TIMP-1 levels. Par...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21144944

    authors: Linssen PBC,Brunner-La Rocca HP,Schalkwijk CG,Beulens JWJ,Elders PJM,van der Heijden AA,Slieker RC,Stehouwer CDA,Henry RMA

    更新日期:2020-07-13 00:00:00

  • Effect of asafoetida extract on growth and quality of Pleurotus ferulic.

    abstract::Different concentrations of asafoetida extract were added to the medium of Pleurotus ferulic and the effects of the extract on growth of P. ferulic mycelium and fruiting bodies was observed. As the amount of asafoetida extract additive was increased, the growth of Pleurotus mycelium was faster, the time formation of b...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms11010041

    authors: Feng Z,Bai Y,Lu F,Huang W,Li X,Hu X

    更新日期:2009-12-29 00:00:00

  • IL-10 Could Play a Role in the Interrelation between Diabetes Mellitus and Osteoarthritis.

    abstract::The association between osteoarthritis (OA), obesity and metabolic syndrome suggests an interrelation between OA and diabetes mellitus (DM). Little is known about the role of anti-inflammatory cytokine interleukin (IL)-10 in the interrelation between OA and DM. Hence, the effects of IL-10 under hyperglycemia (HG) and ...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms20030768

    authors: Silawal S,Willauschus M,Schulze-Tanzil G,Gögele C,Geßlein M,Schwarz S

    更新日期:2019-02-12 00:00:00

  • Is the secret of VDAC Isoforms in their gene regulation? Characterization of human VDAC genes expression profile, promoter activity, and transcriptional regulators.

    abstract::VDACs (voltage-dependent anion-selective channels) are pore-forming proteins of the outer mitochondrial membrane, whose permeability is primarily due to VDACs' presence. In higher eukaryotes, three isoforms are raised during the evolution: they have the same exon-intron organization, and the proteins show the same cha...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21197388

    authors: Zinghirino F,Pappalardo XG,Messina A,Guarino F,De Pinto V

    更新日期:2020-10-07 00:00:00

  • Maternal Tryptophan Supplementation Protects Adult Rat Offspring against Hypertension Programmed by Maternal Chronic Kidney Disease: Implication of Tryptophan-Metabolizing Microbiome and Aryl Hydrocarbon Receptor.

    abstract::Hypertension and chronic kidney disease (CKD) can originate during early-life. Tryptophan metabolites generated by different pathways have both detrimental and beneficial effects. In CKD, uremic toxins from the tryptophan-generating metabolites are endogenous ligands of the aryl hydrocarbon receptor (AHR). The interpl...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21124552

    authors: Hsu CN,Lin IC,Yu HR,Huang LT,Tiao MM,Tain YL

    更新日期:2020-06-26 00:00:00

  • Restraining Akt1 Phosphorylation Attenuates the Repair of Radiation-Induced DNA Double-Strand Breaks and Reduces the Survival of Irradiated Cancer Cells.

    abstract::The survival kinase protein kinase B (Akt) participates in the regulation of essential subcellular processes, e.g., proliferation, growth, survival, and apoptosis, and has a documented role in promoting resistance against genotoxic stress including radiotherapy, presumably by influencing the DNA damage response and DN...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms19082233

    authors: Szymonowicz K,Oeck S,Krysztofiak A,van der Linden J,Iliakis G,Jendrossek V

    更新日期:2018-07-31 00:00:00

  • Removal of the Polyglutamine Repeat of Ataxin-3 by Redirecting pre-mRNA Processing.

    abstract::Spinocerebellar ataxia type 3 (SCA3) is a devastating neurodegenerative disease for which there is currently no cure, nor effective treatment strategy. One of nine polyglutamine disorders known to date, SCA3 is clinically heterogeneous and the main feature is progressive ataxia, which in turn affects speech, balance a...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms20215434

    authors: McIntosh CS,Aung-Htut MT,Fletcher S,Wilton SD

    更新日期:2019-10-31 00:00:00

  • Programmed Cell Death in the Pathogenesis of Influenza.

    abstract::Influenza is a respiratory disease induced by infection by the influenza virus, which is a member of Orthomyxoviridae family. This infectious disease has serious impacts on public health systems and results in considerable mortality and economic costs throughout the world. Based on several experimental studies, massiv...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,评审

    doi:10.3390/ijms19072065

    authors: Fujikura D,Miyazaki T

    更新日期:2018-07-16 00:00:00

  • Perineural dexmedetomidine attenuates inflammation in rat sciatic nerve via the NF-κB pathway.

    abstract::Recent studies have shown that dexmedetomidine exerts an anti-inflammatory effect by reducing serum levels of inflammatory factors, however, the up-stream mechanism is still unknown. The transcription factor NF-κB enters the nucleus and promotes the transcription of its target genes, including those encoding the pro-i...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms15034049

    authors: Huang Y,Lu Y,Zhang L,Yan J,Jiang J,Jiang H

    更新日期:2014-03-06 00:00:00

  • Classical Soybean (Glycine max (L.) Merr) Symbionts, Sinorhizobium fredii USDA191 and Bradyrhizobium diazoefficiens USDA110, Reveal Contrasting Symbiotic Phenotype on Pigeon Pea (Cajanus cajan (L.) Millsp).

    abstract::Pigeon pea (Cajanus cajan (L.) Millspaugh) is cultivated widely in semiarid agricultural regions in over 90 countries around the world. This important legume can enter into symbiotic associations with a wide range of rhizobia including Bradyrhizobium and fast-growing rhizobia. In comparison with other major legumes su...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms20051091

    authors: Alaswad AA,Oehrle NW,Krishnan HB

    更新日期:2019-03-03 00:00:00

  • Proteomic Analysis of Mouse Brain Subjected to Spaceflight.

    abstract::There is evidence that spaceflight poses acute and late risks to the central nervous system. To explore possible mechanisms, the proteomic changes following spaceflight in mouse brain were characterized. Space Shuttle Atlantis (STS-135) was launched from the Kennedy Space Center (KSC) on a 13-day mission. Within 3⁻5 h...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms20010007

    authors: Mao XW,Sandberg LB,Gridley DS,Herrmann EC,Zhang G,Raghavan R,Zubarev RA,Zhang B,Stodieck LS,Ferguson VL,Bateman TA,Pecaut MJ

    更新日期:2018-12-20 00:00:00

  • Loss of AMPKalpha1 Triggers Centrosome Amplification via PLK4 Upregulation in Mouse Embryonic Fibroblasts.

    abstract::Recent evidence indicates that activation of adenosine monophosphate-activated protein kinase (AMPK), a highly conserved sensor and modulator of cellular energy and redox, regulates cell mitosis. However, the underlying molecular mechanisms for AMPKα subunit regulation of chromosome segregation remain poorly understoo...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21082772

    authors: Zhao Q,Coughlan KA,Zou MH,Song P

    更新日期:2020-04-16 00:00:00

  • TCGA-TCIA Impact on Radiogenomics Cancer Research: A Systematic Review.

    abstract::In the last decade, the development of radiogenomics research has produced a significant amount of papers describing relations between imaging features and several molecular 'omic signatures arising from next-generation sequencing technology and their potential role in the integrated diagnostic field. The most vulnera...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms20236033

    authors: Zanfardino M,Pane K,Mirabelli P,Salvatore M,Franzese M

    更新日期:2019-11-29 00:00:00

  • Plant regeneration and somatic embryogenesis from immature embryos derived through interspecific hybridization among different Carica species.

    abstract::Plant regeneration and somatic embryogenesis through interspecific hybridization among different Carica species were studied for the development of a papaya ringspot virus-resistant variety. The maximum fruit sets were recorded from the cross of the native variety C. papaya cv. Shahi with the wild species C. cauliflor...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms131217065

    authors: Azad MA,Rabbani MG,Amin L

    更新日期:2012-12-12 00:00:00

  • Synthesis and Characterization of Tissue Plasminogen Activator-Functionalized Superparamagnetic Iron Oxide Nanoparticles for Targeted Fibrin Clot Dissolution.

    abstract::Superparamagnetic iron oxide nanoparticles (SPIONs) have attracted great attention in many biomedical fields and are used in preclinical/experimental drug delivery, hyperthermia and medical imaging. In this study, biocompatible magnetite drug carriers, stabilized by a dextran shell, were developed to carry tissue plas...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms18091837

    authors: Heid S,Unterweger H,Tietze R,Friedrich RP,Weigel B,Cicha I,Eberbeck D,Boccaccini AR,Alexiou C,Lyer S

    更新日期:2017-08-24 00:00:00

  • Investigation on the Interactions between Self-Assembled β-Sheet Peptide Nanofibers and Model Cell Membranes.

    abstract::Self-assembled peptide nanofibers (NFs) obtained from β-sheet peptides conjugated with drugs, including antigenic peptides, have recently attracted significant attention. However, extensive studies on the interactions of β-sheet peptide NFs with model cell membranes have not been reported. In this study, we investigat...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21249518

    authors: Waku T,Kasai A,Kobori A,Tanaka N

    更新日期:2020-12-14 00:00:00

  • A Pilot Study for the Feasibility of Exome-Sequencing in Circulating Tumor Cells Versus Single Metastatic Biopsies in Breast Cancer.

    abstract::The comparison of the landscape of somatic alterations in circulating tumor cells (CTCs) versus metastases is challenging. Here, we comprehensively characterized the somatic landscape in bulk (amplified and non-amplified), spike-in breast cancer cells, CTCs, and metastases from breast cancer patients using whole-exome...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms21144826

    authors: Kaur P,Campo D,Porras TB,Ring A,Lu J,Chairez Y,Su Y,Kang I,Lang JE

    更新日期:2020-07-08 00:00:00

  • Matrix Metalloproteinase Response of Dendritic Cell, Gingival Epithelial Keratinocyte, and T-Cell Transwell Co-Cultures Treated with Porphyromonas gingivalis Hemagglutinin-B.

    abstract::Matrix metalloproteinases (MMPs) are enzymes involved in periodontal tissue destruction. Hemagglutinin B (HagB) from the periodontal pathogen Porphyromonas gingivalis induces an elevated MMP response in dendritic cells, but responses from cultures of single-cell types do not reflect the local tissue environment. The o...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章

    doi:10.3390/ijms19123923

    authors: Bates AM,Fischer CL,Abhyankar VP,Johnson GK,Guthmiller JM,Progulske-Fox A,Brogden KA

    更新日期:2018-12-07 00:00:00

  • Hungry Neurons: Metabolic Insights on Seizure Dynamics.

    abstract::Epilepsy afflicts up to 1.6% of the population and the mechanisms underlying the appearance of seizures are still not understood. In past years, many efforts have been spent trying to understand the mechanisms underlying the excessive and synchronous firing of neurons. Traditionally, attention was pointed towards syna...

    journal_title:International journal of molecular sciences

    pub_type: 杂志文章,评审

    doi:10.3390/ijms18112269

    authors: Bazzigaluppi P,Ebrahim Amini A,Weisspapir I,Stefanovic B,Carlen PL

    更新日期:2017-10-28 00:00:00