1,721,307 research outputs found
Molecular Dynamics Simulation of Ligand-Receptor complexes in lipid bilayer
No full text11° SAYCS - Sigma-Aldrich Young Chemists Symposiu
Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study
No full textCYP450 aromatase catalyzes the terminal and rate-determining step in estrogen synthesis, the aromatization of androgens, and its inhibition is an efficient approach to treating estrogen-dependent breast cancer. Insight into the molecular basis of the interaction at the catalytic site between CYP450 aromatase inhibitors and the enzyme itself is required in order to design new and more active compounds. Hence, a combined molecular docking–molecular dynamics study was carried out to obtain the structure of the lowest energy association complexes of aromatase with some third-generation aromatase inhibitors (AIs) and with other novel synthesized letrozole-derived compounds which showed high in vitro activity. The results obtained clearly demonstrate the role of the pharmacophore groups present in the azaheterocyclic inhibitors (NSAIs)—namely the triazolic ring and highly functionalized aromatic moieties carrying H-bond donor or acceptor groups. In particular, it was pointed out that all of them can contribute to inhibition activity by interacting with residues of the catalytic cleft, but the amino acids involved are different for each compound, even if they belong to the same class. Furthermore, the azaheterocyclic group strongly coordinates with the Fe(II) of heme cysteinate in the most active NSAI complexes, while it prefers to adopt another orientation in less active ones
Combined Docking and Molecular Dynamics of agonists and antagonists of 5-HT2c G-coupled Receptor
No full textXXIV Congresso Nazionale della Società Chimica Italiana
Lecce 201
Insight into the binding modes and the molecular basis of interaction of aromatase inhibitors: a combined docking and molecular dynamics study.
No full textXXXIII convegno Divisione Chimica Organica della SCI, San Benedetto 12-16 settembre 201
Synthesis, structural characterization and molecular dynamics of neutral liposomes able to complex DNA
No full textAltitude and vegetation affect soil organic carbon, basal respiration and microbial biomass in apennine forest soils
Full text linkBoth altitude and vegetation are known to affect the amount and quality of soil organic matter (SOM) and the size and activity of soil microbial biomass. However, when altitude and vegetation changes are combined, it is still unclear which one has a greater effect on soil chemical and biochemical properties. With the aim of clarifying this, we tested the effect of altitude (and hence temperature) and vegetation (broadleaf vs pine forests) on soil organic carbon (SOC) and soil microbial biomass and its activity. Soil sampling was carried out in two adjacent toposequences ranging from 500 to 1000ma.s.l. on a calcareous massif in central Italy: one covered only by Pinus nigra J.F. Arnold forests, while the other covered by Quercus pubescens Willd., Ostrya carpinifolia Scop. and Fagus sylvatica L. forests, at 500, 700 and 1000 m a.s.l., respectively. The content of SOC and water-extractable organic carbon (WEOC) increased with altitude for the pine forests, while for the broadleaf forests no trend along the slope occurred, and the highest SOC and WEOC contents were observed in the soil at 700 m under the Ostrya carpinifolia forest. With regard to the soil microbial community, although the size of the soil microbial biomass (Cmic) generally followed the SOC contents along the slope, both broadleaf and pine forest soils showed similar diminishing trends with altitude of soil respiration (ΣCO2-C), and ΣCO2-C:WEOC and ΣCO2-C:Cmic ratios. The results pointed out that, although under the pine forests' altitude was effective in affecting WEOC and SOC contents, in the soils along the broadleaf forest toposequence this effect was absent, indicating a greater impact of vegetation than temperature on SOC amount and pool distribution. Conversely, the similar trend with altitude of the microbial activity indexes would indicate temperature to be crucial for the activity of the soil microbial community
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
- …
