Estimation of the aqueous solubility of some aromatic compounds

1983 ◽  
pp. 43-55 ◽  
Author(s):  
S. H. Yalkowsky ◽  
S. C. Valvani ◽  
D. Mackay
Keyword(s):  
Aromatic Compounds ◽  
Aqueous Solubility

Using molecular dynamics simulations to predict the effect of temperature on aqueous solubility for aromatic compounds

2018 ◽  
Vol 472 ◽  
pp. 85-93 ◽  
Author(s):  
Raimundo Gillet ◽  
Angélica Fierro ◽  
Loreto M. Valenzuela ◽  
José R. Pérez-Correa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Compounds ◽  
Aqueous Solubility ◽  
Effect Of Temperature ◽  
Dynamics Simulations

Emergence of high aqueous solubility for some flavone glycosides by disruption of molecular planarity

Planta Medica ◽  
2012 ◽  
Vol 78 (11) ◽  
Author(s):  
G Lewin ◽  
A Maciuk ◽  
A Moncomble ◽  
JP Cornard
Keyword(s):  
Aqueous Solubility ◽  
Flavone Glycosides

Solubility Enhancement of Poorly Soluble Drug Simvastatin by Solid Dispersion Technique

2016 ◽  
Vol 2 (2) ◽  
pp. 91-95
Author(s):  
Neelima Rani T ◽  
Pavani A ◽  
Sobhita Rani P ◽  
Srilakshmi N
Keyword(s):  
Dissolution Rate ◽  
Drug Carrier ◽  
Solid Dispersions ◽  
Aqueous Solubility ◽  
Onset Of Action ◽  
Kneading Method ◽  
Wetting Property ◽  
Poorly Soluble ◽  
Dispersion Technique ◽  
Low Solubility

This study aims to formulate solid dispersions (SDs) of Simvastatin (SIM) to improve the aqueous solubility, dissolution rate and to facilitate faster onset of action. Simvastatin is a BCS class II drug having low solubility & therefore low oral bioavailability. In the present study, SDs of simvastatin different drug-carrier ratios were prepared by kneading method. The results showed that simvastatin solubility & dissolution rate enhanced with polymer SSG in the ratio 1:7 due to increase in wetting property or possibly may be due to change in crystallinity of the drug.

Revised aqueous solubility product constants and a simple laboratory synthesis of the Pb(II) hydroxycarbonates: Plumbonacrite and hydrocerussite

2017 ◽  
Vol 51 (4) ◽  
pp. 315-328
Author(s):  
Arturo Mendoza-Flores ◽  
Mario Villalobos ◽  
Teresa Pi-Puig ◽  
Nadia Valentina Martínez-Villegas
Keyword(s):  
Solubility Product ◽  
Aqueous Solubility ◽  
Laboratory Synthesis

1679 Fatty acid profile, sensory traits, and aromatic compounds of chops from lambs fed ground woody plants as roughage in feedlot finishing diets

2016 ◽  
Vol 94 (suppl_5) ◽  
pp. 818-818
Author(s):  
K. R. Wall ◽  
C. R. Kerth ◽  
T. R. Whitney ◽  
S. B. Smith ◽  
J. L. Glasscock ◽  
...  
Keyword(s):  
Fatty Acid ◽  
Fatty Acid Profile ◽  
Aromatic Compounds ◽  
Woody Plants ◽  
Finishing Diets

Ruthenium Complexes for 1- and 2-Photon Photodynamic Therapy: From In Silico Prediction to In Vivo Applications

2020 ◽  
Author(s):  
Johannes Karges ◽  
Shi Kuang ◽  
Federica Maschietto ◽  
Olivier Blacque ◽  
Ilaria Ciofini ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
In Silico ◽  
Aqueous Solubility ◽  
The Body ◽  
Photon Absorption ◽  
Multicellular Tumor Spheroids ◽  
Spectral Window ◽  
Photon Excitation ◽  
Polypyridine Complexes

<div>The use of photodynamic therapy (PDT) against cancer has received increasing attention overthe recent years. However, the application of the currently approved photosensitizers (PSs) is somehow limited by their poor aqueous solubility, aggregation, photobleaching and slow clearance from the body. To overcome these limitations, there is a need for the development of new classes of PSs with ruthenium(II) polypyridine complexes currently gaining momentum. However, these compounds generally lack significant absorption in the biological spectral window, limiting their application to treat deep-seated or large tumors. To overcome this drawback, ruthenium(II) polypyridine complexes designed in silico with (E,E’)-4,4´-bisstyryl 2,2´-bipyridine ligands showed impressive 1- and 2-Photon absorption up to a magnitude higher than the ones published so far. While non-toxic in the dark, these compounds were found phototoxic in various 2D monolayer cells, 3D multicellular tumor spheroids and be able to eradicate a multiresistant tumor inside a mouse model upon clinically relevant 1-Photon and 2 Photon excitation.</div>

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

2019 ◽  
Author(s):  
Sayan Mondal ◽  
Gary Tresadern ◽  
Jeremy Greenwood ◽  
Byungchan Kim ◽  
Joe Kaus ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Three Dimensional ◽  
Aqueous Solubility ◽  
Computational Approach ◽  
Free Energy Perturbation ◽  
Perturbation Approach ◽  
Energy Perturbation ◽  
State Form ◽  
Good Agreement

<p>Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubility optimization cannot be successfully pursued by indiscriminate increases in polarity, which would likely reduce permeability and potency. Moreover, increasing polarity may not even improve solubility itself in many cases, if it stabilizes the solid-state form. Here we present a novel physics-based approach to predict the solubility of small molecules, that takes into account three-dimensional solid-state characteristics in addition to polarity. The calculated solubilities are in good agreement with experimental solubilities taken both from the literature as well as from several active pharmaceutical discovery projects. This computational approach enables strategies to optimize solubility by disrupting the three-dimensional solid-state packing of novel chemical matter, illustrated here for an active medicinal chemistry campaign.</p>

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