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Molecules, Volume 25, Issue 23

December-1 2020 - 293 articles

Cover Story: The main protease (Mpro) of the novel coronavirus, SARS-CoV-2, is a promising drug target as it is critical to the virus’s life cycle. Diamond Light Source recently solved crystal structures of various fragments bound to the active site of the protease. To design novel non-covalent inhibitors of Mpro, we chose a subset of non-covalently bound fragments and sought to find small molecules with similar pharmacophore features. To find such molecules, we explored the vast chemical space of natural products and derivatives with ZINCPharmer and refined our hit list with molecular docking. This analysis led to the identification of several novel scaffolds as experimental candidates with better predicted binding affinities for the Mpro active site than the known non-covalent inhibitor X77. View this paper.
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Articles (293)

  • Review
  • Open Access
32 Citations
4,474 Views
12 Pages

7 December 2020

Terpenes are a group of phytocompounds that have been used in medicine for decades owing to their significant role in human health. So far, they have been examined for therapeutic purposes as antibacterial, anti-inflammatory, antitumoral agents, and...

  • Review
  • Open Access
87 Citations
6,007 Views
35 Pages

7 December 2020

Recently, nanomaterials have received increasing attention due to their unique physical and chemical properties, which make them of considerable interest for applications in many fields, such as biotechnology, optics, electronics, and catalysis. The...

  • Article
  • Open Access
10 Citations
4,710 Views
19 Pages

Impact of Substitution Pattern and Chain Length on the Thermotropic Properties of Alkoxy-Substituted Triphenyl-Tristriazolotriazines

  • Thorsten Rieth,
  • Natalie Tober,
  • Daniel Limbach,
  • Tobias Haspel,
  • Marcel Sperner,
  • Niklas Schupp,
  • Philipp Wicker,
  • Stefan Glang,
  • Matthias Lehmann and
  • Heiner Detert

7 December 2020

Tristriazolotriazines (TTTs) with a threefold alkoxyphenyl substitution were prepared and studied by DSC, polarized optical microscopy (POM) and X-ray scattering. Six pentyloxy chains are sufficient to induce liquid-crystalline behavior in these star...

  • Article
  • Open Access
14 Citations
3,913 Views
24 Pages

Developing a Library of Mannose-Based Mono- and Disaccharides: A General Chemoenzymatic Approach to Monohydroxylated Building Blocks

  • Lisa Tanzi,
  • Marina Simona Robescu,
  • Sara Marzatico,
  • Teresa Recca,
  • Yongmin Zhang,
  • Marco Terreni and
  • Teodora Bavaro

7 December 2020

Regioselective deprotection of acetylated mannose-based mono- and disaccharides differently functionalized in anomeric position was achieved by enzymatic hydrolysis. Candida rugosa lipase (CRL) and Bacillus pumilus acetyl xylan esterase (AXE) were im...

  • Article
  • Open Access
4 Citations
3,278 Views
14 Pages

7 December 2020

Euodia pasteuriana A. Chev. ex Guillaumin, also known as Melicope accedens (Blume) T.G. Hartley, is a herbal medicinal plant native to Vietnam. Although Euodia pasteuriana is used as a traditional medicine to treat a variety of inflammatory diseases,...

  • Article
  • Open Access
25 Citations
5,944 Views
17 Pages

7 December 2020

In the present work, polybutylene succinate (PBS)/stearate modified magnesium-aluminium layered double hydroxide (St-Mg-Al LDH) composites were prepared via melt processing and the effect of different loadings of St-Mg-Al LDH on the degradation behav...

  • Communication
  • Open Access
7 Citations
7,073 Views
12 Pages

7 December 2020

In vitro plant cultures are gaining in industrial importance, especially as biocatalysts and as sources of secondary metabolites used in pharmacy. The idea that guided us in our research was to evaluate the biocatalytic potential of newly obtained ca...

  • Review
  • Open Access
33 Citations
6,157 Views
15 Pages

Ferula L. Plant Extracts and Dose-Dependent Activity of Natural Sesquiterpene Ferutinin: From Antioxidant Potential to Cytotoxic Effects

  • Roberta Macrì,
  • Vincenzo Musolino,
  • Micaela Gliozzi,
  • Cristina Carresi,
  • Jessica Maiuolo,
  • Saverio Nucera,
  • Miriam Scicchitano,
  • Francesca Bosco,
  • Federica Scarano and
  • Stefano Ruga
  • + 4 authors

7 December 2020

The employment studies of natural extracts in the prevention and treatment of several diseases highlighted the role of different species of genus Ferula L., belonging to the Apiaceae family, dicotyledonous plants present in many temperate zones of ou...

  • Article
  • Open Access
12 Citations
3,519 Views
17 Pages

Synthesis and Biological Evaluation of Halogenated E-Stilbenols as Promising Antiaging Agents

  • Ester Sara Di Filippo,
  • Letizia Giampietro,
  • Barbara De Filippis,
  • Marwa Balaha,
  • Vincenzo Ferrone,
  • Marcello Locatelli,
  • Tiziana Pietrangelo,
  • Angela Tartaglia,
  • Rosa Amoroso and
  • Stefania Fulle

7 December 2020

The increased risk of illness and disability is related to the age inevitable biological changes. Oxidative stress is a proposed mechanism for many age-related diseases. The crucial importance of polyphenol pharmacophore for aging process is largely...

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Molecules - ISSN 1420-3049