DENGUE FEVER Recent Advances in the Discovery of Small Organic Molecules for the Prevention and Treatment of Dengue Fever

ChemInform ◽  
2014 ◽  
Vol 45 (19) ◽  
pp. no-no
Author(s):  
Antonio Rescifina ◽  
Chiara Zagni ◽  
Maria Giulia Varrica ◽  
Venerando Pistara ◽  
Antonino Corsaro

2013 ◽  
Vol 51 (8) ◽  
pp. 447-453 ◽  
Author(s):  
Bertrand Plainchont ◽  
Vicente de Paulo Emerenciano ◽  
Jean-Marc Nuzillard

2020 ◽  
Vol 24 ◽  
Author(s):  
Xinru Li ◽  
Depeng Wang ◽  
Ping Zhang ◽  
Guangli Yu ◽  
Chao Cai

: The ocean supplies abundant active compounds, including small organic molecules, proteins, lipids, and carbohydrates, with diverse biological functions. The high-value transformation of marine carbohydrates primarily refers to their pharmaceutical, food, and cosmetic applications. However, it is still a big challenge to obtain these marine carbohydrates in well-defined structures. Synthesis is a powerful approach to access marine oligosaccharides, polysaccharide derivatives, and glycomimetics. In this review, we focus on the chemical synthesis of marine acidic carbohydrates with acidic ester groups or uronic acid building blocks including alginate, glycosaminoglycans. Regioselective sulfation using a chemical approach is also highlighted in the synthesis of marine oligosaccharides, as well as the multivalent glycodendrimers and glycopolymers for achieving specific functions. This review summarizes recent advances in the synthesis of marine acidic carbohydrates, as well as their preliminary structure activity relationship (SAR) studies, which establishes a foundation for the development of novel marine carbohydrate-based drugs and functional reagents.


2014 ◽  
Vol 74 ◽  
pp. 95-115 ◽  
Author(s):  
Antonio Rescifina ◽  
Chiara Zagni ◽  
Maria Giulia Varrica ◽  
Venerando Pistarà ◽  
Antonino Corsaro

Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>


Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>


ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 4995-5000 ◽  
Author(s):  
Jiaxiang Zhang ◽  
Junwen Yang ◽  
Ziyue Liu ◽  
Bin Zheng

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