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31.
Shashank M Patil KR Maruthi Shrisha Naik Bajpe VM Vyshali S Sushmitha Chagalamari Akhila Ramith Ramu 《Bioinformation》2021,17(11):932
Treatment of SARS-CoV-2 targeting its RNA dependent RNA polymerase (RdRp) is of current interest. Remdesivir has been approved for the treatment of COVID-19 around the world. However, the drug has been linked with pharmacological limitations like adverse effects and reduced efficiency. Nevertheless, recent advancements have depicted molnupiravir as an effective therapeutic agent to target the SARS-CoV-2 RdRp. The drug has cleared both in vitro and in vivo screening. It is in phase-III clinical trial. Nonetheless, there are no data on themolecular binding interaction of molnupiravir with RdRp. Therefore, it is of interest to report the binding interaction of molnupiravir using molecular docking. It is also of interest to show its stability during interaction using molecular dynamics and binding free energy calculations along with drug likeliness and pharmacokinetic properties in comparison with remdesivir. 相似文献
32.
Freya KR Swinnen Paul J Coucke Anne M De Paepe Sofie Symoens Fransiska Malfait Filomena V Gentile Luca Sangiorgi Patrizia D’Eufemia Mauro Celli Ton JTM Garretsen Cor WRJ Cremers Ingeborg JM Dhooge Els MR De Leenheer 《Orphanet journal of rare diseases》2011,6(1):1-8
Background
Neurofibromatosis 1 (NF1), a common autosomal dominant disorder, was shown in one study to be associated with a 15-year decrease in life expectancy. However, data on mortality in NF1 are limited. Our aim was to evaluate mortality in a large retrospective cohort of NF1 patients seen in France between 1980 and 2006.Methods
Consecutive NF1 patients referred to the National French Referral Center for Neurofibromatoses were included. The standardized mortality ratio (SMR) with its 95% confidence interval (CI) was calculated as the ratio of observed over expected numbers of deaths. We studied factors associated with death and causes of death.Results
Between 1980 and 2006, 1895 NF1 patients were seen. Median follow-up was 6.8 years (range, 0.4-20.6). Vital status was available for 1226 (65%) patients, of whom 1159 (94.5%) survived and 67 (5.5%) died. Overall mortality was significantly increased in the NF1 cohort (SMR, 2.02; CI, 1.6-2.6; P < 10-4). The excess mortality occurred among patients aged 10 to 20 years (SMR, 5.2; CI, 2.6-9.3; P < 10-4) and 20 to 40 years (SMR, 4.1; 2.8-5.8; P < 10-4). Significant excess mortality was found in both males and females. In the 10-20 year age group, females had a significant increase in mortality compared to males (SMR, 12.6; CI, 5.7-23.9; and SMR, 1.8; CI, 0.2-6.4; respectively). The cause of death was available for 58 (86.6%) patients; malignant nerve sheath tumor was the main cause of death (60%).Conclusions
We found significantly increased SMRs indicating excess mortality in NF1 patients compared to the general population. The definitive diagnosis of NF1 in all patients is a strength of our study, and the high rate of death related to malignant transformation is consistent with previous work. The retrospective design and hospital-based recruitment are limitations of our study. Mortality was significantly increased in NF1 patients aged 10 to 40 years and tended to be higher in females than in males. 相似文献33.
ABSTRACT: Co-evolving positions within protein sequences have been used as spatial constraints to develop a computational approach for modeling membrane protein structures. 相似文献
34.
We present an approach for using kinetic theory to capture first and second order statistics of neuronal activity. We coarse
grain neuronal networks into populations of neurons and calculate the population average firing rate and output cross-correlation
in response to time varying correlated input. We derive coupling equations for the populations based on first and second order
statistics of the network connectivity. This coupling scheme is based on the hypothesis that second order statistics of the
network connectivity are sufficient to determine second order statistics of neuronal activity. We implement a kinetic theory
representation of a simple feed-forward network and demonstrate that the kinetic theory model captures key aspects of the
emergence and propagation of correlations in the network, as long as the correlations do not become too strong. By analyzing
the correlated activity of feed-forward networks with a variety of connectivity patterns, we provide evidence supporting our
hypothesis of the sufficiency of second order connectivity statistics.
Action Editor: Carson C. Chow 相似文献
35.
The inhibitory effect of 23N-alkyl-4-piperidylesters (alkyl = ethyl-butyl) (APEA) and 8N-ethyl-2-pyrrolidinylmethylesters (EPMEA) of 2- and 3-substituted alkoxyphenylcarbamic acids (alkoxy = butoxy-heptyloxy-) on photosynthetic Hill reaction activity of spinach chloroplasts and on chlorophyll (Chl) synthesis in green algaeChlorella vulgaris was investigated. Inhibitory activities of these compounds were strongly connected with the lipophilicity of the whole molecule. A lower inhibitory activity of 2-alkoxy-substituted derivatives in relation to the corresponding 3-substituted ones was confirmed. Electron spin resonance (ESR) spectra of spinach chloroplasts demonstrated that the studied compounds affected the structure of photosystem (PS) 2 with the release of Mn2+ ions into interior of thylakoid membranes. 相似文献
36.
Facile labeling of oligosaccharides (acidic and neutral) in a nonselective
manner was achieved with highly fluorescent anthranilic acid (AA,
2-aminobenzoic acid) (more than twice the intensity of 2- aminobenzamide,
AB) for specific detection at very high sensitivity. Quantitative labeling
in acetate-borate buffered methanol (approximately pH 5.0) at 80 degreesC
for 60 min resulted in negligible or no desialylation of the
oligosaccharides. A high resolution high performance liquid chromatographic
method was developed for quantitative oligosaccharide mapping on a
polymeric-NH2bonded (Astec) column operating under normal phase and anion
exchange (NP-HPAEC) conditions. For isolation of oligosaccharides from the
map by simple evaporation, the chromatographic conditions developed use
volatile acetic acid-triethylamine buffer (approximately pH 4.0) systems.
The mapping and characterization technology was developed using well
characterized standard glycoproteins. The fluorescent oligosaccharide maps
were similar to the maps obtained by the high pH anion-exchange
chromatography with pulsed amperometric detection (HPAEC-PAD), except that
the fluorescent maps contained more defined peaks. In the map, the
oligosaccharides separated into groups based on charge, size, linkage, and
overall structure in a manner similar to HPAEC-PAD with contribution of
-COOH function from the label, anthranilic acid. However, selectivity of
the column for sialic acid linkages was different. A second dimension
normal phase HPLC (NP-HPLC) method was developed on an amide column (TSK
Gel amide-80) for separation of the AA labeled neutral complex type and
isomeric structures of high mannose type oligosaccharides. The
oligosaccharides labeled with AA are compatible with biochemical and
biophysical techniques, and use of matrix assisted laser desorption mass
spectrometry for rapid determination of oligosaccharide mass map of
glycoproteins is demonstrated. High resolution of NP-HPAEC and NP-HPLC
methods combined with mass spectrometry (MALDI-TOF) can provide an
effective technology for analyzing a wide repertoire of oligosaccharide
structures and for determining the action of both transferases and
glycosidases.
相似文献
37.
MOTIVATION: Molecular biology databases hold a large number of empirical
facts about many different aspects of biological entities. That data is
static in the sense that one cannot ask a database 'What effect has protein
A on gene B?' or 'Do gene A and gene B interact, and if so, how?'. Those
questions require an explicit model of the target organism. Traditionally,
biochemical systems are modelled using kinetics and differential equations
in a quantitative simulator. For many biological processes however,
detailed quantitative information is not available, only qualitative or
fuzzy statements about the nature of interactions. RESULTS: We designed and
implemented a qualitative simulation model of lambda phage growth control
in Escherichia coli based on the existing simulation environment QSim.
Qualitative reasoning can serve as the basis for automatic transformation
of contents of genomic databases into interactive modelling systems that
can reason about the relations and interactions of biological entities.
相似文献
38.
LARA MODOLO ROBERT D. MARTIN CAREL P. VAN SCHAIK MARIA A. VAN NOORDWIJK MICHAEL KRÜTZEN 《Molecular ecology》2008,17(18):4027-4038
Barbary macaques (Macaca sylvanus), now restricted in the wild to a few isolated forested areas of Morocco and Algeria, are present in a free‐ranging colony on Gibraltar. For many decades, the Gibraltar colony was exposed to multiple bottlenecks due to highly nonrandom removal of animals, followed by repeated introductions of animals from North Africa. Moreover, because of complete isolation, Gibraltar's several social groups of macaques provide an ideal system to study the genetic consequences of dispersal in cercopithecines in situ. Predictions of genetic consequences due to male‐biased dispersal in cercopithecines will be different for autosomal and maternally inherited genetic markers, such as the control region of the mitochondrial DNA. We used a panel of 14 highly polymorphic microsatellite loci and part of the hypervariable region I of the mitochondrial control region to estimate genetic structure between five social groups in Gibraltar. Surprisingly, for autosomal markers, both classical summary statistics and an individual‐based method using a Bayesian framework detected significant genetic structure between social groups in Gibraltar, despite much closer proximity than wild Algerian and Moroccan populations. Mitochondrial data support this finding, as a very substantial portion of the total genetic variation (70.2%) was found between social groups. Using two Bayesian approaches, we likewise identified not only a small number of male first‐generation immigrants (albeit less than expected for cercopithecines) but also unexpectedly a few females. We hypothesize that the culling of males that are more likely to disperse might slow down genetic homogenization among neighbouring groups, but may also and more perversely produce selection on certain behavioural traits. This may have important repercussions for conservation, as it could lead to evolutionary changes that are not due to inbreeding or genetic drift. 相似文献
39.
Nykamp DQ 《Journal of computational neuroscience》2003,14(2):193-209
When measured in response to non-repeating white noise, standard covariance measures of two neuronal spike trains contain components due simply to a shared stimulus. We argue that, without stimulus repeats, model-free measures cannot in general remove these stimulus-induced components. We present spike correlation measures that eliminate them when the neural response can be approximated by a linear-nonlinear system. One of these measures fully characterizes the correlations in the special case that all remaining correlations are due to small reciprocal connections between the neurons. In addition, we demonstrate that the proposed measures can give accurate results with a more realistic, integrate-and-fire model of neural response, provided that it is driven like a linear-nonlinear system. 相似文献
40.
Vidar Beisvag Frode KR Jünge Hallgeir Bergum Lars Jølsum Stian Lydersen Clara-Cecilie Günther Heri Ramampiaro Mette Langaas Arne K Sandvik Astrid Lægreid 《BMC bioinformatics》2006,7(1):470-13